Lys(Z)-NCA

Synopsis, Chemistry

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Also known as: 1676-86-4, (s)-benzyl (4-(2,5-dioxooxazolidin-4-yl)butyl)carbamate, Benzyl n-[4-[(4s)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl]carbamate, (s)-4-[4-(cbz-amino)butyl]oxazolidine-2,5-dione, Mfcd16036317, Schembl7252817

Molecular Formula

C₁₅H₁₈N₂O₅

Molecular Weight

306.31 g/mol

InChI Key

HLLIDIRDRPSCHN-LBPRGKRZSA-N

1 2D Structure

Lys(Z)-NCA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl N-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl]carbamate

2.1.2 InChI

InChI=1S/C15H18N2O5/c18-13-12(17-15(20)22-13)8-4-5-9-16-14(19)21-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,19)(H,17,20)/t12-/m0/s1

2.1.3 InChI Key

HLLIDIRDRPSCHN-LBPRGKRZSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC(=O)NCCCCC2C(=O)OC(=O)N2

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)COC(=O)NCCCC[C@H]2C(=O)OC(=O)N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1676-86-4

2. (s)-benzyl (4-(2,5-dioxooxazolidin-4-yl)butyl)carbamate

3. Benzyl N-[4-[(4s)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl]carbamate

4. (s)-4-[4-(cbz-amino)butyl]oxazolidine-2,5-dione

5. Mfcd16036317

6. Schembl7252817

7. Dtxsid20433230

8. Zinc59340250

9. Akos027322593

10. N-[(4s)-4-(2,5-dioxo-4-oxazolidinyl)butyl]carbamic Acid Phenylmethyl Ester

11. Hy-w092115

12. S11720

13. Bs-16191

14. Cs-0137983

15. L-n6-benzoyloxycarbonyl Lysine N-carboxyanhydride

16. (s)-benzyl(4-(2,5-dioxooxazolidin-4-yl)butyl)carbamate

17. Benzyl {4-[(4s)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl}carbamate

18. Carbamic Acid, [4-(2,5-dioxo-4-oxazolidinyl)butyl]-, Phenylmethyl Ester,(s)-

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₈N₂O₅
Molecular Weight	306.31 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	306.12157168 g/mol
Monoisotopic Mass	306.12157168 g/mol
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	407
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1