cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate

C18H27NO5S — CID 11603120

IUPACcyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate
SMILESC[C@H](CCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO5S/c1-15(19-18(20)23-14-16-8-4-2-5-9-16)12-13-25(21,22)24-17-10-6-3-7-11-17/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyMNPDOJCBJLLPRZ-OAHLLOKOSA-N
MW369.48 g/mol
LogP3.37
Rot. Bonds8

About cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate

cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate (PubChem CID 11603120) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate
PubChem CID11603120
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Namecyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate
SMILESC[C@H](CCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO5S/c1-15(19-18(20)23-14-16-8-4-2-5-9-16)12-13-25(21,22)24-17-10-6-3-7-11-17/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyMNPDOJCBJLLPRZ-OAHLLOKOSA-N
XLogP3.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate
CID 11553966
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
methyl (2S)-2-cyclopentyloxy-3-(phenylmethoxycarbonylamino)propanoate
CID 169233741
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate
CID 102486430

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate?
The IUPAC name of cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate (CID 11603120) is cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate.
What is the SMILES notation for cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate?
The canonical SMILES for cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate is C[C@H](CCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate?
The InChIKey is MNPDOJCBJLLPRZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-15(19-18(20)23-14-16-8-4-2-5-9-16)12-13-25(21,22)24-17-10-6-3-7-11-17/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate?
cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate has a molecular weight of 369.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate is sourced from PubChem (CID 11603120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).