2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid

C13H18N2O3 — CID 61161836

IUPAC2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CC(C)N)cc1
InChIInChI=1S/C13H18N2O3/c1-9-3-5-11(6-4-9)15(8-13(17)18)12(16)7-10(2)14/h3-6,10H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyNYFCNLJBQCJCBQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.15
Rot. Bonds5

About 2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid

2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid (PubChem CID 61161836) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid
PubChem CID61161836
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CC(C)N)cc1
InChIInChI=1S/C13H18N2O3/c1-9-3-5-11(6-4-9)15(8-13(17)18)12(16)7-10(2)14/h3-6,10H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyNYFCNLJBQCJCBQ-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-(5-aminohexanoyl)-4-methylanilino]acetic acid
CID 82852404
2-[4-methyl-N-(4-methylpentanoyl)anilino]acetic acid
CID 60830764
2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161641
2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
CID 15615026
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-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid
CID 60832296
3-amino-N-benzyl-N-phenylbutanamide
CID 61260730
2-[N-(diethylcarbamoyl)-4-methylanilino]acetic acid
CID 61186783
2-[N-(1-cyclopropylpropan-2-ylcarbamoyl)-4-methylanilino]acetic acid
CID 63995347
2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid
CID 54926318

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid (CID 61161836) is 2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)C(=O)CC(C)N)cc1.
What is the InChIKey of 2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid?
The InChIKey is NYFCNLJBQCJCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-3-5-11(6-4-9)15(8-13(17)18)12(16)7-10(2)14/h3-6,10H,7-8,14H2,1-2H3,(H,17,18).
What are the key properties of 2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid?
2-[N-(3-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-(3-aminobutanoyl)-4-methylanilino]acetic acid is sourced from PubChem (CID 61161836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).