1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2.1.2 InChI

InChI=1S/C24H29NO6/c1-15-6-11-19(16(2)12-15)22(28)30-14-17-7-9-18(10-8-17)20(21(26)27)13-25-23(29)31-24(3,4)5/h6-12,20H,13-14H2,1-5H3,(H,25,29)(H,26,27)

2.1.3 InChI Key

GZKGVCBKFIAZRP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)C(CNC(=O)OC(C)(C)C)C(=O)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2097334-20-6

2. Schembl114142

3. 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₉NO₆
Molecular Weight	427.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	427.19948764 g/mol
Monoisotopic Mass	427.19948764 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	620
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

2-[4-[(2,4-Dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid

2-[4-[(2,4-Dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

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