2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid

C13H18N2O3 — CID 65229507

IUPAC2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid
SMILESCCC(CN)C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-10(8-14)13(18)15(9-12(16)17)11-6-4-3-5-7-11/h3-7,10H,2,8-9,14H2,1H3,(H,16,17)
InChIKeyBOAMSOVQADBYFL-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.09
Rot. Bonds6

About 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid

2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid (PubChem CID 65229507) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid
PubChem CID65229507
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid
SMILESCCC(CN)C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-10(8-14)13(18)15(9-12(16)17)11-6-4-3-5-7-11/h3-7,10H,2,8-9,14H2,1H3,(H,16,17)
InChIKeyBOAMSOVQADBYFL-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
2-(N-(5-amino-4-methylpentanoyl)anilino)acetic acid
CID 82011215
N-(3-aminopropyl)-2-ethyl-N-phenylhexanamide
CID 43135930
2-[N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638791
2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid
CID 54136841
2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid
CID 61202713
2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161641
2-(N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202529
2-[N-(diethylcarbamoyl)anilino]acetic acid
CID 61187149
2-(aminomethyl)-N-(2-cyanoethyl)-N-phenylpentanamide
CID 65225792
2-[N-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]anilino]acetic acid
CID 61499192

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid?
The IUPAC name of 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid (CID 65229507) is 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid is CCC(CN)C(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid?
The InChIKey is BOAMSOVQADBYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-10(8-14)13(18)15(9-12(16)17)11-6-4-3-5-7-11/h3-7,10H,2,8-9,14H2,1H3,(H,16,17).
What are the key properties of 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid?
2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid is sourced from PubChem (CID 65229507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).