(3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

C20H19ClN2O5 — CID 59607594

IUPAC(3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESNC(=O)/C=C(\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/h1-7,9,11,16,24H,8,10H2,(H2,22,25)(H,23,28)(H,26,27)/b17-11-/t16-/m1/s1
InChIKeyHKFDCMIVIOFMDJ-FEEIMYBTSA-N
MW402.83 g/mol
LogP2.44
Rot. Bonds8

About (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

(3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (PubChem CID 59607594) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
PubChem CID59607594
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name(3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESNC(=O)/C=C(\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/h1-7,9,11,16,24H,8,10H2,(H2,22,25)(H,23,28)(H,26,27)/b17-11-/t16-/m1/s1
InChIKeyHKFDCMIVIOFMDJ-FEEIMYBTSA-N
XLogP2.44
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (CID 59607594) is (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is NC(=O)/C=C(\O)C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The InChIKey is HKFDCMIVIOFMDJ-FEEIMYBTSA-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/h1-7,9,11,16,24H,8,10H2,(H2,22,25)(H,23,28)(H,26,27)/b17-11-/t16-/m1/s1.
What are the key properties of (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
(3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid has a molecular weight of 402.83 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 59607594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).