2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid

C13H16N4O2 — CID 13021321

IUPAC2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(Nc2ncc[nH]2)cc1)C(=O)O
InChIInChI=1S/C13H16N4O2/c1-13(14,11(18)19)8-9-2-4-10(5-3-9)17-12-15-6-7-16-12/h2-7H,8,14H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyOSIVVPQZWSMYPW-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.50
Rot. Bonds5

About 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid

2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid (PubChem CID 13021321) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid
PubChem CID13021321
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(Nc2ncc[nH]2)cc1)C(=O)O
InChIInChI=1S/C13H16N4O2/c1-13(14,11(18)19)8-9-2-4-10(5-3-9)17-12-15-6-7-16-12/h2-7H,8,14H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyOSIVVPQZWSMYPW-UHFFFAOYSA-N
XLogP1.50
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Histidylphenylalanine
CID 152198
3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 24874798
(R)-1-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)ethyl)phenyl)piperidine-2-carboxylic acid
CID 46889233
2-Benzyl-4-(1H-imidazol-4-yl)-butyric acid
CID 10014713
4-(4-Imidazol-1-ylphenyl)butanoic acid;hydrochloride
CID 12870459
Methyl anti-3-(1H-1-Imidazolyl)-3-[4-(phenylamino)phenyl]-2-methylpropanoate
CID 52951683
Methyl syn-3-(1H-1-Imidazolyl)-3-[4-(phenylamino)phenyl]-2-methylpropanoate
CID 52951684
3-(4-Anilinophenyl)-3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 71463059
2-Benzyl-3-(1H-imidazol-4-yl)-propionic acid
CID 10105257
3-{4-[(1H-imidazol-2-ylmethyl)amino]phenyl}propanoic acid
CID 24825507
7-[2-(1H-imidazol-5-yl)ethylamino]-N-(4-methylphenyl)octanamide
CID 13974537
3-(1h-Benzimidazol-5-yl)alanine
CID 53941634

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid (CID 13021321) is 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid is CC(N)(Cc1ccc(Nc2ncc[nH]2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is OSIVVPQZWSMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(14,11(18)19)8-9-2-4-10(5-3-9)17-12-15-6-7-16-12/h2-7H,8,14H2,1H3,(H,18,19)(H2,15,16,17).
What are the key properties of 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid?
2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(1H-imidazol-2-ylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 13021321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).