2-[4-[(2,4-Dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid manufacturers and suppliers on PharmaCompass

Chemistry

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Also known as: 2097334-20-6, Schembl114142, 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Molecular Formula
C24H29NO6
Molecular Weight
427.5  g/mol
InChI Key
GZKGVCBKFIAZRP-UHFFFAOYSA-N

2-[4-[(2,4-Dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
1 2D Structure

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

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 Weight 427.5 g/mol
Molecular Formula C24H29NO6
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass427.19948764 g/mol
Monoisotopic Mass427.19948764 g/mol
Topological Polar Surface Area102 Ų
Heavy Atom Count31
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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