4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid

C13H18N2O4 — CID 103156979

IUPAC4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Cc1cccc(N)c1)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-19-11(7-13(17)18)8-15-12(16)6-9-3-2-4-10(14)5-9/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyIQKQDZUSTTYJSS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.42
Rot. Bonds7

About 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid

4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid (PubChem CID 103156979) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid
PubChem CID103156979
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Cc1cccc(N)c1)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-19-11(7-13(17)18)8-15-12(16)6-9-3-2-4-10(14)5-9/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyIQKQDZUSTTYJSS-UHFFFAOYSA-N
XLogP0.42
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-(3-aminophenyl)acetyl]amino]methyl]pentanoic acid
CID 81073117
3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid
CID 65349881
3-methoxy-4-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 103153354
3-methoxy-4-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]butanoic acid
CID 103153347
5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 82689160
4-[[2-(3-ethylphenoxy)acetyl]amino]-3-methoxybutanoic acid
CID 103152454
2-(3-aminophenyl)-N-propylacetamide
CID 28689659
2-(3-aminophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 28711930
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103157092
4-[(3-aminopyridine-2-carbonyl)amino]-3-methoxybutanoic acid
CID 103157050
2-(3-aminophenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 28711954

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid (CID 103156979) is 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid is COC(CNC(=O)Cc1cccc(N)c1)CC(=O)O.
What is the InChIKey of 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid?
The InChIKey is IQKQDZUSTTYJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-11(7-13(17)18)8-15-12(16)6-9-3-2-4-10(14)5-9/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid?
4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103156979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).