(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid

C11H12ClNO4 — CID 120525982

IUPAC(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1Cl
InChIInChI=1S/C11H12ClNO4/c1-6(11(15)16)13-10(14)7-3-4-8(12)9(5-7)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyUDVHCUSIWQBYNF-LURJTMIESA-N
MW257.67 g/mol
LogP1.55
Rot. Bonds4

About (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid

(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid (PubChem CID 120525982) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
PubChem CID120525982
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1Cl
InChIInChI=1S/C11H12ClNO4/c1-6(11(15)16)13-10(14)7-3-4-8(12)9(5-7)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyUDVHCUSIWQBYNF-LURJTMIESA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120523671
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 92922298
2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046
(2R)-2-[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 119369773
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119237902
(2S)-2-[(4,5-dichloro-2-methoxybenzoyl)amino]propanoic acid
CID 119942883
(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694598
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]propanoic acid
CID 119370205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid (CID 120525982) is (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid is COc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1Cl.
What is the InChIKey of (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid?
The InChIKey is UDVHCUSIWQBYNF-LURJTMIESA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-6(11(15)16)13-10(14)7-3-4-8(12)9(5-7)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid?
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 120525982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).