cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid

C22H33NO5 — CID 70058423

IUPACcis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C22H33NO5/c1-22(2,3)28-21(27)23-18(13-15-9-5-4-6-10-15)19(24)14-16-11-7-8-12-17(16)20(25)26/h4-6,9-10,16-19,24H,7-8,11-14H2,1-3H3,(H,23,27)(H,25,26)/t16-,17+,18-,19+/m0/s1
InChIKeyLMWLIGKVBJFBLU-ZSYWTGECSA-N
MW391.51 g/mol
LogP3.76
Rot. Bonds7

About cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid (PubChem CID 70058423) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
PubChem CID70058423
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Namecis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C22H33NO5/c1-22(2,3)28-21(27)23-18(13-15-9-5-4-6-10-15)19(24)14-16-11-7-8-12-17(16)20(25)26/h4-6,9-10,16-19,24H,7-8,11-14H2,1-3H3,(H,23,27)(H,25,26)/t16-,17+,18-,19+/m0/s1
InChIKeyLMWLIGKVBJFBLU-ZSYWTGECSA-N
XLogP3.76
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 70047550
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69359103
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid (CID 70058423) is cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid?
The InChIKey is LMWLIGKVBJFBLU-ZSYWTGECSA-N. The full InChI is InChI=1S/C22H33NO5/c1-22(2,3)28-21(27)23-18(13-15-9-5-4-6-10-15)19(24)14-16-11-7-8-12-17(16)20(25)26/h4-6,9-10,16-19,24H,7-8,11-14H2,1-3H3,(H,23,27)(H,25,26)/t16-,17+,18-,19+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid has a molecular weight of 391.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70058423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).