(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid

C18H14ClNO7 — CID 45376260

IUPAC(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OC(=O)c2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C18H14ClNO7/c19-13-4-2-1-3-12(13)18(26)27-11-7-5-10(6-8-11)9-14(16(22)23)20-15(21)17(24)25/h1-8,14H,9H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
InChIKeyOHMXUONFHXOVGO-CQSZACIVSA-N
MW391.76 g/mol
LogP1.76
Rot. Bonds6

About (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid

(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid (PubChem CID 45376260) has the molecular formula C18H14ClNO7 and a molecular weight of 391.76 g/mol. Its IUPAC name is (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
PubChem CID45376260
Molecular FormulaC18H14ClNO7
Molecular Weight391.76 g/mol
Exact Mass391.05
IUPAC Name(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OC(=O)c2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C18H14ClNO7/c19-13-4-2-1-3-12(13)18(26)27-11-7-5-10(6-8-11)9-14(16(22)23)20-15(21)17(24)25/h1-8,14H,9H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
InChIKeyOHMXUONFHXOVGO-CQSZACIVSA-N
XLogP1.76
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
CID 56681515
3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888866
2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
CID 143139793
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
CID 11547269
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45377045
3-(4-acetyloxyphenyl)-2-[3-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 108802284
(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 45377462
(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
CID 45376645
(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 89149371
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid (CID 45376260) is (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid is O=C(O)C(=O)N[C@H](Cc1ccc(OC(=O)c2ccccc2Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is OHMXUONFHXOVGO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H14ClNO7/c19-13-4-2-1-3-12(13)18(26)27-11-7-5-10(6-8-11)9-14(16(22)23)20-15(21)17(24)25/h1-8,14H,9H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 391.76 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 45376260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).