(2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid

C24H28ClNO6 — CID 16680068

IUPAC(2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid
SMILESCOc1ccc(CN(C(=O)C(CCCl)C(C)=O)[C@@H](COCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H28ClNO6/c1-17(27)21(12-13-25)23(28)26(14-18-8-10-20(31-2)11-9-18)22(24(29)30)16-32-15-19-6-4-3-5-7-19/h3-11,21-22H,12-16H2,1-2H3,(H,29,30)/t21?,22-/m0/s1
InChIKeyHFXNOXXNPMYIPW-KEKNWZKVSA-N
MW461.94 g/mol
LogP3.53
Rot. Bonds13

About (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid

(2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 16680068) has the molecular formula C24H28ClNO6 and a molecular weight of 461.94 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid
PubChem CID16680068
Molecular FormulaC24H28ClNO6
Molecular Weight461.94 g/mol
Exact Mass461.16
IUPAC Name(2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid
SMILESCOc1ccc(CN(C(=O)C(CCCl)C(C)=O)[C@@H](COCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H28ClNO6/c1-17(27)21(12-13-25)23(28)26(14-18-8-10-20(31-2)11-9-18)22(24(29)30)16-32-15-19-6-4-3-5-7-19/h3-11,21-22H,12-16H2,1-2H3,(H,29,30)/t21?,22-/m0/s1
InChIKeyHFXNOXXNPMYIPW-KEKNWZKVSA-N
XLogP3.53
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid (CID 16680068) is (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid is COc1ccc(CN(C(=O)C(CCCl)C(C)=O)[C@@H](COCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid?
The InChIKey is HFXNOXXNPMYIPW-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H28ClNO6/c1-17(27)21(12-13-25)23(28)26(14-18-8-10-20(31-2)11-9-18)22(24(29)30)16-32-15-19-6-4-3-5-7-19/h3-11,21-22H,12-16H2,1-2H3,(H,29,30)/t21?,22-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid?
(2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 461.94 g/mol, XLogP of 3.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chloroethyl)-3-oxobutanoyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 16680068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).