(2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid

C18H23N3O3 — CID 165389505

IUPAC(2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid
SMILESCCCCCC(=O)N(c1ncc[nH]1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-2-3-5-10-16(22)21(18-19-11-12-20-18)15(17(23)24)13-14-8-6-4-7-9-14/h4,6-9,11-12,15H,2-3,5,10,13H2,1H3,(H,19,20)(H,23,24)/t15-/m0/s1
InChIKeySHHHQVWPUSLETM-HNNXBMFYSA-N
MW329.40 g/mol
LogP3.02
Rot. Bonds9

About (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid

(2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid (PubChem CID 165389505) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid
PubChem CID165389505
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid
SMILESCCCCCC(=O)N(c1ncc[nH]1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-2-3-5-10-16(22)21(18-19-11-12-20-18)15(17(23)24)13-14-8-6-4-7-9-14/h4,6-9,11-12,15H,2-3,5,10,13H2,1H3,(H,19,20)(H,23,24)/t15-/m0/s1
InChIKeySHHHQVWPUSLETM-HNNXBMFYSA-N
XLogP3.02
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 129139397
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
N-benzyl-2-(dimethylamino)-N-(1H-imidazol-2-yl)acetamide
CID 12847939
2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one
CID 175267219
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
2-benzyldodecanoic acid
CID 14250629
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
N-(1H-imidazol-2-ylmethyl)-N-methylheptanamide
CID 63940803
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid (CID 165389505) is (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid is CCCCCC(=O)N(c1ncc[nH]1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid?
The InChIKey is SHHHQVWPUSLETM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-3-5-10-16(22)21(18-19-11-12-20-18)15(17(23)24)13-14-8-6-4-7-9-14/h4,6-9,11-12,15H,2-3,5,10,13H2,1H3,(H,19,20)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid?
(2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 165389505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).