(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid

C11H12ClNO4 — CID 154100928

IUPAC(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc([C@H](NC(=O)CCl)C(=O)O)cc1
InChIInChI=1S/C11H12ClNO4/c1-17-8-4-2-7(3-5-8)10(11(15)16)13-9(14)6-12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyKQRVQEIZPMEMJT-JTQLQIEISA-N
MW257.67 g/mol
LogP1.18
Rot. Bonds5

About (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid

(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid (PubChem CID 154100928) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid
PubChem CID154100928
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc([C@H](NC(=O)CCl)C(=O)O)cc1
InChIInChI=1S/C11H12ClNO4/c1-17-8-4-2-7(3-5-8)10(11(15)16)13-9(14)6-12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyKQRVQEIZPMEMJT-JTQLQIEISA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetate
CID 166416138
N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide
CID 4962456
2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid
CID 120688356
2-(2-hydroxyethylamino)-2-(4-methoxyphenyl)acetic acid
CID 82027139
2-(2,3-dimethylpentanoylamino)-2-(4-methoxyphenyl)acetic acid
CID 120530355
2-(4-methoxyphenyl)-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]acetic acid
CID 120530324
2-[(2-methoxyacetyl)amino]-2-(4-methoxyphenyl)acetamide
CID 75080759
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160
2-(1-hydroxybutan-2-ylamino)-2-(4-methoxyphenyl)acetic acid
CID 82344775
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
2-chloro-N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]acetamide
CID 118117352
2-[(2-methoxyacetyl)amino]-2-phenylacetic acid
CID 16776085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid (CID 154100928) is (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid is COc1ccc([C@H](NC(=O)CCl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid?
The InChIKey is KQRVQEIZPMEMJT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-17-8-4-2-7(3-5-8)10(11(15)16)13-9(14)6-12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid?
(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 257.67 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 154100928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).