2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid

C13H18N2O3 — CID 61161641

IUPAC2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
SMILESCCC(N)C(=O)N(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H18N2O3/c1-3-11(14)13(18)15(8-12(16)17)10-6-4-9(2)5-7-10/h4-7,11H,3,8,14H2,1-2H3,(H,16,17)
InChIKeyVROXHSRPXRKTBR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.15
Rot. Bonds5

About 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid

2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid (PubChem CID 61161641) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
PubChem CID61161641
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
SMILESCCC(N)C(=O)N(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H18N2O3/c1-3-11(14)13(18)15(8-12(16)17)10-6-4-9(2)5-7-10/h4-7,11H,3,8,14H2,1-2H3,(H,16,17)
InChIKeyVROXHSRPXRKTBR-UHFFFAOYSA-N
XLogP1.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
CID 15615026
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
2-(N-(2,2-difluoroacetyl)-4-methylanilino)acetic acid
CID 103513169
2-[4-methyl-N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638790
2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161836
2-[N-(diethylcarbamoyl)-4-methylanilino]acetic acid
CID 61186783
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
CID 64894572
3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid
CID 82852404
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
(2R)-2-amino-N-ethyl-N-(4-methylphenyl)propanamide
CID 78979225

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid (CID 61161641) is 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid is CCC(N)C(=O)N(CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid?
The InChIKey is VROXHSRPXRKTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-11(14)13(18)15(8-12(16)17)10-6-4-9(2)5-7-10/h4-7,11H,3,8,14H2,1-2H3,(H,16,17).
What are the key properties of 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid?
2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid is sourced from PubChem (CID 61161641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).