(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

C20H18ClNO5 — CID 59607860

IUPAC(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)/C=C/C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H18ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-9,11,17H,10,12H2,(H,22,23)(H,24,25)(H,26,27)/b9-8+/t17-/m1/s1
InChIKeyHRKBUTSQRBBZBL-KBOKABMXSA-N
MW387.82 g/mol
LogP3.15
Rot. Bonds8

About (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (PubChem CID 59607860) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
PubChem CID59607860
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Name(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)/C=C/C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H18ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-9,11,17H,10,12H2,(H,22,23)(H,24,25)(H,26,27)/b9-8+/t17-/m1/s1
InChIKeyHRKBUTSQRBBZBL-KBOKABMXSA-N
XLogP3.15
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 91550310
3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 67208755
(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
CID 141436147
4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59607578
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54867885
(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 102096307
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 126724494
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (CID 59607860) is (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is O=C(O)/C=C/C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The InChIKey is HRKBUTSQRBBZBL-KBOKABMXSA-N. The full InChI is InChI=1S/C20H18ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-9,11,17H,10,12H2,(H,22,23)(H,24,25)(H,26,27)/b9-8+/t17-/m1/s1.
What are the key properties of (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid has a molecular weight of 387.82 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 59607860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).