(3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid

C12H13ClN2O4 — CID 89468299

IUPAC(3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CC(=O)O)C(N)=O)cc1Cl
InChIInChI=1S/C12H13ClN2O4/c1-6-2-3-7(4-8(6)13)12(19)15-9(11(14)18)5-10(16)17/h2-4,9H,5H2,1H3,(H2,14,18)(H,15,19)(H,16,17)/t9-/m0/s1
InChIKeyINBNXXPGUUEZDT-VIFPVBQESA-N
MW284.70 g/mol
LogP0.71
Rot. Bonds5

About (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid

(3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid (PubChem CID 89468299) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid
PubChem CID89468299
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CC(=O)O)C(N)=O)cc1Cl
InChIInChI=1S/C12H13ClN2O4/c1-6-2-3-7(4-8(6)13)12(19)15-9(11(14)18)5-10(16)17/h2-4,9H,5H2,1H3,(H2,14,18)(H,15,19)(H,16,17)/t9-/m0/s1
InChIKeyINBNXXPGUUEZDT-VIFPVBQESA-N
XLogP0.71
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminobutan-2-yl)-3-chloro-4-methylbenzamide
CID 65193516
(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 163908839
3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 63194263
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152
3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide
CID 114305932
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide
CID 76988296
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
3-chloro-4-methylbenzamide;ethane
CID 162191867
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid (CID 89468299) is (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid is Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(N)=O)cc1Cl.
What is the InChIKey of (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is INBNXXPGUUEZDT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-6-2-3-7(4-8(6)13)12(19)15-9(11(14)18)5-10(16)17/h2-4,9H,5H2,1H3,(H2,14,18)(H,15,19)(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 284.70 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 89468299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).