4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid

C11H12ClNO4 — CID 171238463

IUPAC4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
SMILESCOC(=O)[C@@H](N)Cc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H12ClNO4/c1-17-11(16)9(13)5-6-2-3-7(10(14)15)8(12)4-6/h2-4,9H,5,13H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyUBEDMIXMFSBAJQ-VIFPVBQESA-N
MW257.67 g/mol
LogP1.08
Rot. Bonds4

About 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid

4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid (PubChem CID 171238463) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
PubChem CID171238463
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
SMILESCOC(=O)[C@@H](N)Cc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H12ClNO4/c1-17-11(16)9(13)5-6-2-3-7(10(14)15)8(12)4-6/h2-4,9H,5,13H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyUBEDMIXMFSBAJQ-VIFPVBQESA-N
XLogP1.08
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983
methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate
CID 171238397
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid?
The IUPAC name of 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid (CID 171238463) is 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid is COC(=O)[C@@H](N)Cc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid?
The InChIKey is UBEDMIXMFSBAJQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-17-11(16)9(13)5-6-2-3-7(10(14)15)8(12)4-6/h2-4,9H,5,13H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid?
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid is sourced from PubChem (CID 171238463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).