(2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C21H27N3O4S — CID 70052187

IUPAC(2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CC(CC1CCCCC1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1cccs1
InChIInChI=1S/C21H27N3O4S/c25-18(19-7-4-8-29-19)10-15(9-14-5-2-1-3-6-14)20(26)24-17(21(27)28)11-16-12-22-13-23-16/h4,7-8,12-15,17H,1-3,5-6,9-11H2,(H,22,23)(H,24,26)(H,27,28)/t15?,17-/m1/s1
InChIKeyIMLVHBQNZZWOPH-OMOCHNIRSA-N
MW417.53 g/mol
LogP3.44
Rot. Bonds10

About (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 70052187) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID70052187
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CC(CC1CCCCC1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1cccs1
InChIInChI=1S/C21H27N3O4S/c25-18(19-7-4-8-29-19)10-15(9-14-5-2-1-3-6-14)20(26)24-17(21(27)28)11-16-12-22-13-23-16/h4,7-8,12-15,17H,1-3,5-6,9-11H2,(H,22,23)(H,24,26)(H,27,28)/t15?,17-/m1/s1
InChIKeyIMLVHBQNZZWOPH-OMOCHNIRSA-N
XLogP3.44
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 70052178
3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid
CID 108807700
2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 22879321
(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864176
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
(2R)-3-(1H-imidazol-5-yl)-2-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 104894182
(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 70052825
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
(2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894521
(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid
CID 104894315

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 70052187) is (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(CC(CC1CCCCC1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1cccs1.
What is the InChIKey of (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is IMLVHBQNZZWOPH-OMOCHNIRSA-N. The full InChI is InChI=1S/C21H27N3O4S/c25-18(19-7-4-8-29-19)10-15(9-14-5-2-1-3-6-14)20(26)24-17(21(27)28)11-16-12-22-13-23-16/h4,7-8,12-15,17H,1-3,5-6,9-11H2,(H,22,23)(H,24,26)(H,27,28)/t15?,17-/m1/s1.
What are the key properties of (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 417.53 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 70052187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).