3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid

C13H16N2O5 — CID 64897103

IUPAC3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C13H16N2O5/c14-10(8-12(18)19)13(20)15(7-6-11(16)17)9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,16,17)(H,18,19)
InChIKeyXVATWORWNXMHQM-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.30
Rot. Bonds7

About 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid

3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid (PubChem CID 64897103) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
PubChem CID64897103
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C13H16N2O5/c14-10(8-12(18)19)13(20)15(7-6-11(16)17)9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,16,17)(H,18,19)
InChIKeyXVATWORWNXMHQM-UHFFFAOYSA-N
XLogP0.30
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid
CID 76894166
4-[N-(2-aminopentanoyl)anilino]butanoic acid
CID 61162052
4-(N-[(2S)-2-aminobutanoyl]anilino)butanoic acid
CID 79022828
3-[N-(2-acetamidopropanoyl)anilino]propanoic acid
CID 60830268
(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
CID 174511333
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
4-[N-(2-aminohexanoyl)anilino]butanoic acid
CID 61159735
3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid
CID 61162424
(2S)-2-amino-N-butyl-N-phenylpentanamide
CID 107569866
4-(N-(2-amino-4-methoxybutanoyl)anilino)butanoic acid
CID 62473233

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid (CID 64897103) is 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid?
The InChIKey is XVATWORWNXMHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c14-10(8-12(18)19)13(20)15(7-6-11(16)17)9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,16,17)(H,18,19).
What are the key properties of 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid?
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 64897103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).