2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid

C14H20N2O3 — CID 175596185

IUPAC2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid
SMILESCCC(=O)N(Cc1ccccc1N)C(CC)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-3-12(14(18)19)16(13(17)4-2)9-10-7-5-6-8-11(10)15/h5-8,12H,3-4,9,15H2,1-2H3,(H,18,19)
InChIKeySKFPABFQWURTAQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.87
Rot. Bonds6

About 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid

2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid (PubChem CID 175596185) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid
PubChem CID175596185
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid
SMILESCCC(=O)N(Cc1ccccc1N)C(CC)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-3-12(14(18)19)16(13(17)4-2)9-10-7-5-6-8-11(10)15/h5-8,12H,3-4,9,15H2,1-2H3,(H,18,19)
InChIKeySKFPABFQWURTAQ-UHFFFAOYSA-N
XLogP1.87
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2-aminophenyl)methyl]-N-propan-2-ylpropanamide
CID 43460336
2-[(2-aminophenyl)methyl-propan-2-ylamino]pentanoic acid
CID 83041260
2-[(2-aminophenyl)methyl-propan-2-ylamino]butanamide
CID 62899492
2-[(2-chlorophenyl)methyl-propanoylamino]-N-methylbutanamide
CID 132650062
N-[(2-aminophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 43384061
(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100570597
2-[benzyl(propanoyl)amino]-N-propan-2-ylbutanamide
CID 132649938
2-[amino(hydroxy)amino]-3-(2-aminophenyl)propanoic acid
CID 87228291
N-[(2-aminophenyl)methyl]-3,4,4-trimethyl-N-propan-2-ylpentanamide
CID 63833559
N-[(2-aminophenyl)methyl]-N-ethyl-2-methylbutanamide
CID 43459253
2-(2-aminophenyl)-N,N-dimethylacetamide;hydrochloride
CID 141352115
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclohexylbutanamide
CID 132761965

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid?
The IUPAC name of 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid (CID 175596185) is 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid.
What is the SMILES notation for 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid?
The canonical SMILES for 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid is CCC(=O)N(Cc1ccccc1N)C(CC)C(=O)O.
What is the InChIKey of 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid?
The InChIKey is SKFPABFQWURTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-12(14(18)19)16(13(17)4-2)9-10-7-5-6-8-11(10)15/h5-8,12H,3-4,9,15H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid?
2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methyl-propanoylamino]butanoic acid is sourced from PubChem (CID 175596185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).