(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

C20H19ClN2O5 — CID 91550310

IUPAC(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESNC(=O)CC(=O)C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H19ClN2O5/c21-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(10-19(26)27)23-20(28)17(24)11-18(22)25/h1-7,9,16H,8,10-11H2,(H2,22,25)(H,23,28)(H,26,27)/t16-/m1/s1
InChIKeyGUZRUIKYWJJKDQ-MRXNPFEDSA-N
MW402.83 g/mol
LogP1.95
Rot. Bonds9

About (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (PubChem CID 91550310) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
PubChem CID91550310
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESNC(=O)CC(=O)C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H19ClN2O5/c21-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(10-19(26)27)23-20(28)17(24)11-18(22)25/h1-7,9,16H,8,10-11H2,(H2,22,25)(H,23,28)(H,26,27)/t16-/m1/s1
InChIKeyGUZRUIKYWJJKDQ-MRXNPFEDSA-N
XLogP1.95
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 59607860
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate
CID 91321600
3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 67208755
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
CID 141436147
(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 126724494
4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59607578
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
CID 126659735
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (CID 91550310) is (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is NC(=O)CC(=O)C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The InChIKey is GUZRUIKYWJJKDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c21-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(10-19(26)27)23-20(28)17(24)11-18(22)25/h1-7,9,16H,8,10-11H2,(H2,22,25)(H,23,28)(H,26,27)/t16-/m1/s1.
What are the key properties of (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid has a molecular weight of 402.83 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 91550310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).