3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid

C13H18N2O3 — CID 79023442

IUPAC3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
SMILESCC[C@H](N)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-11(14)13(18)15(9-8-12(16)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyNSQCLLRGNQFUSF-NSHDSACASA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds6

About 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid

3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid (PubChem CID 79023442) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
PubChem CID79023442
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
SMILESCC[C@H](N)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-11(14)13(18)15(9-8-12(16)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyNSQCLLRGNQFUSF-NSHDSACASA-N
XLogP1.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N-[(2S)-2-aminobutanoyl]anilino)butanoic acid
CID 79022828
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid
CID 76894166
4-[N-(2-aminopentanoyl)anilino]butanoic acid
CID 61162052
4-[N-(2-aminohexanoyl)anilino]butanoic acid
CID 61159735
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
3-[N-(2-acetamidopropanoyl)anilino]propanoic acid
CID 60830268
(2S)-2-amino-N-butyl-N-phenylpentanamide
CID 107569866
4-(N-(2-amino-4-methoxybutanoyl)anilino)butanoic acid
CID 62473233
3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963

Frequently Asked Questions

What is the IUPAC name of 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid?
The IUPAC name of 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid (CID 79023442) is 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid is CC[C@H](N)C(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid?
The InChIKey is NSQCLLRGNQFUSF-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-11(14)13(18)15(9-8-12(16)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid?
3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid is sourced from PubChem (CID 79023442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).