(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid

C19H18ClN3O6 — CID 58994847

IUPAC(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid
SMILESCc1cccc(Cl)c1NC(=O)Nc1ccccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C19H18ClN3O6/c1-10-5-4-7-12(20)16(10)23-19(29)22-13-8-3-2-6-11(13)17(26)21-14(18(27)28)9-15(24)25/h2-8,14H,9H2,1H3,(H,21,26)(H,24,25)(H,27,28)(H2,22,23,29)/t14-/m0/s1
InChIKeyHZEZJSOIUVLYFF-AWEZNQCLSA-N
MW419.82 g/mol
LogP2.95
Rot. Bonds7

About (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid

(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid (PubChem CID 58994847) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid
PubChem CID58994847
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC Name(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid
SMILESCc1cccc(Cl)c1NC(=O)Nc1ccccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C19H18ClN3O6/c1-10-5-4-7-12(20)16(10)23-19(29)22-13-8-3-2-6-11(13)17(26)21-14(18(27)28)9-15(24)25/h2-8,14H,9H2,1H3,(H,21,26)(H,24,25)(H,27,28)(H2,22,23,29)/t14-/m0/s1
InChIKeyHZEZJSOIUVLYFF-AWEZNQCLSA-N
XLogP2.95
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid with MolForge

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Related Compounds

4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 66252939
(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 57423360
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid
CID 57423364
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
1-(2-chloro-6-methylphenyl)-3-(2,3-dichlorophenyl)urea
CID 4526657
1-(2,6-dichlorophenyl)-3-(2-methylphenyl)urea
CID 44721842
1-(2-chlorophenyl)-3-(2-ethyl-6-methylphenyl)urea
CID 3704943
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
1-(2,3-dichlorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991413
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid (CID 58994847) is (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid is Cc1cccc(Cl)c1NC(=O)Nc1ccccc1C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid?
The InChIKey is HZEZJSOIUVLYFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18ClN3O6/c1-10-5-4-7-12(20)16(10)23-19(29)22-13-8-3-2-6-11(13)17(26)21-14(18(27)28)9-15(24)25/h2-8,14H,9H2,1H3,(H,21,26)(H,24,25)(H,27,28)(H2,22,23,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid?
(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid has a molecular weight of 419.82 g/mol, XLogP of 2.95, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 58994847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).