[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate

C17H25NO6S — CID 59364367

IUPAC[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](C[C@H]1CCCOC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO6S/c1-25(20,21)24-13-16(10-15-8-5-9-22-11-15)18-17(19)23-12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyNWZITIGEULETCS-CVEARBPZSA-N
MW371.46 g/mol
LogP2.07
Rot. Bonds8

About [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate

[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate (PubChem CID 59364367) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
PubChem CID59364367
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](C[C@H]1CCCOC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO6S/c1-25(20,21)24-13-16(10-15-8-5-9-22-11-15)18-17(19)23-12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyNWZITIGEULETCS-CVEARBPZSA-N
XLogP2.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[(3S)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 124561536
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid
CID 123266377
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 97301501
benzyl N-[2-hydroxy-1-(oxan-3-yl)ethyl]carbamate
CID 131112682
benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 58017413
(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941288
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
[3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate
CID 87546252
2-(oxolan-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309313

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The IUPAC name of [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate (CID 59364367) is [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate.
What is the SMILES notation for [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The canonical SMILES for [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate is CS(=O)(=O)OC[C@H](C[C@H]1CCCOC1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The InChIKey is NWZITIGEULETCS-CVEARBPZSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-25(20,21)24-13-16(10-15-8-5-9-22-11-15)18-17(19)23-12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H,18,19)/t15-,16+/m1/s1.
What are the key properties of [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate has a molecular weight of 371.46 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate is sourced from PubChem (CID 59364367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).