2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid

C13H18N2O3 — CID 81080665

IUPAC2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid
SMILESCC(CN)CC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-9(8-14)5-12(16)15-11-4-2-3-10(6-11)7-13(17)18/h2-4,6,9H,5,7-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyJNHGVOKUYXEATJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.24
Rot. Bonds6

About 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid

2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid (PubChem CID 81080665) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid
PubChem CID81080665
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid
SMILESCC(CN)CC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-9(8-14)5-12(16)15-11-4-2-3-10(6-11)7-13(17)18/h2-4,6,9H,5,7-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyJNHGVOKUYXEATJ-UHFFFAOYSA-N
XLogP1.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
4-amino-N-[3-(methoxymethyl)phenyl]-3-methylbutanamide
CID 81075773
2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid
CID 65350517
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
4-amino-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 81087317
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
4-amino-3-methyl-N-(3-methylsulfonylphenyl)butanamide
CID 81075894
3-[(4-amino-3-methylbutanoyl)amino]-N-propan-2-ylbenzamide
CID 81075273
2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid
CID 119351920
2-[3-[(6-amino-4,4-dimethylhexanoyl)amino]phenyl]acetic acid
CID 65349861
4-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 81075304
2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid
CID 119351659

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid (CID 81080665) is 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid is CC(CN)CC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid?
The InChIKey is JNHGVOKUYXEATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(8-14)5-12(16)15-11-4-2-3-10(6-11)7-13(17)18/h2-4,6,9H,5,7-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid?
2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 81080665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).