(2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H19N3O3 — CID 92860744

IUPAC(2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C12H19N3O3/c16-11-4-2-1-3-9(11)15-10(12(17)18)5-8-6-13-7-14-8/h6-7,9-11,15-16H,1-5H2,(H,13,14)(H,17,18)/t9-,10+,11+/m1/s1
InChIKeySHCKXBYLFVNYCV-VWYCJHECSA-N
MW253.30 g/mol
LogP0.30
Rot. Bonds5

About (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 92860744) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID92860744
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C12H19N3O3/c16-11-4-2-1-3-9(11)15-10(12(17)18)5-8-6-13-7-14-8/h6-7,9-11,15-16H,1-5H2,(H,13,14)(H,17,18)/t9-,10+,11+/m1/s1
InChIKeySHCKXBYLFVNYCV-VWYCJHECSA-N
XLogP0.30
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61408332
(2R)-2-(cyclohexylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894418
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentyl)carbamoylamino]propanoic acid
CID 63279588
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864176
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62944009
CID 162305209
CID 162305209
3-(1H-imidazol-5-yl)-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188935
(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid
CID 104894315
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
CID 61182505

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 92860744) is (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)N[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is SHCKXBYLFVNYCV-VWYCJHECSA-N. The full InChI is InChI=1S/C12H19N3O3/c16-11-4-2-1-3-9(11)15-10(12(17)18)5-8-6-13-7-14-8/h6-7,9-11,15-16H,1-5H2,(H,13,14)(H,17,18)/t9-,10+,11+/m1/s1.
What are the key properties of (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 92860744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).