(2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid

C14H17N3O2 — CID 73424823

IUPAC(2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid
SMILESCc1ccccc1Cc1[nH]cnc1C[C@H](N)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-9-4-2-3-5-10(9)6-12-13(17-8-16-12)7-11(15)14(18)19/h2-5,8,11H,6-7,15H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeySYWCVCGMXLYUJW-NSHDSACASA-N
MW259.31 g/mol
LogP1.26
Rot. Bonds5

About (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid

(2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid (PubChem CID 73424823) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid
PubChem CID73424823
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid
SMILESCc1ccccc1Cc1[nH]cnc1C[C@H](N)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-9-4-2-3-5-10(9)6-12-13(17-8-16-12)7-11(15)14(18)19/h2-5,8,11H,6-7,15H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeySYWCVCGMXLYUJW-NSHDSACASA-N
XLogP1.26
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
(2S)-2-amino-3-(4-phenyl-1H-imidazol-5-yl)propanoic acid
CID 72723427
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid
CID 123633145
(2S)-2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 118540449
2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 123765100
2-amino-3-(2-benzylphenyl)propanoic acid;hydrochloride
CID 70054981
2-amino-3-[(2-methylphenyl)methylamino]propanoic acid
CID 64583841
2-amino-3-(8-methylnaphthalen-1-yl)propanoic acid
CID 138535602
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
2-(2-methylphenyl)acetic acid
CID 67440217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid (CID 73424823) is (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid is Cc1ccccc1Cc1[nH]cnc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid?
The InChIKey is SYWCVCGMXLYUJW-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-4-2-3-5-10(9)6-12-13(17-8-16-12)7-11(15)14(18)19/h2-5,8,11H,6-7,15H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid is sourced from PubChem (CID 73424823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).