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

C17H19N3O3 — CID 90857792

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(C=CC(=O)N(C)[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C17H19N3O3/c1-12-3-5-13(6-4-12)7-8-16(21)20(2)15(17(22)23)9-14-10-18-11-19-14/h3-8,10-11,15H,9H2,1-2H3,(H,18,19)(H,22,23)/t15-/m0/s1
InChIKeyILHBLWLONZFFGC-HNNXBMFYSA-N
MW313.36 g/mol
LogP1.89
Rot. Bonds6

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

(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 90857792) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID90857792
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(C=CC(=O)N(C)[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C17H19N3O3/c1-12-3-5-13(6-4-12)7-8-16(21)20(2)15(17(22)23)9-14-10-18-11-19-14/h3-8,10-11,15H,9H2,1-2H3,(H,18,19)(H,22,23)/t15-/m0/s1
InChIKeyILHBLWLONZFFGC-HNNXBMFYSA-N
XLogP1.89
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167431123
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930543
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
CID 25153776
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid
CID 156821859
methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
CID 91341823
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
(E)-N-[2-(1H-imidazol-5-yl)ethyl]-N,2-dimethyl-3-(4-methylphenyl)prop-2-enamide
CID 138015101
2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate
CID 90700771
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid (CID 90857792) is (2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid is Cc1ccc(C=CC(=O)N(C)[C@@H](Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is ILHBLWLONZFFGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-3-5-13(6-4-12)7-8-16(21)20(2)15(17(22)23)9-14-10-18-11-19-14/h3-8,10-11,15H,9H2,1-2H3,(H,18,19)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 90857792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).