[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate

C14H21NO5S — CID 129302825

IUPAC[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
SMILESCCC[C@@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO5S/c1-3-7-13(11-20-21(2,17)18)15-14(16)19-10-12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10-11H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKeyFGGQBZRLISSQNX-ZDUSSCGKSA-N
MW315.39 g/mol
LogP2.06
Rot. Bonds8

About [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate

[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate (PubChem CID 129302825) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
PubChem CID129302825
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
SMILESCCC[C@@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO5S/c1-3-7-13(11-20-21(2,17)18)15-14(16)19-10-12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10-11H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKeyFGGQBZRLISSQNX-ZDUSSCGKSA-N
XLogP2.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.06
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

[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 175404112
[(2R)-3-[(3S)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 124561536
[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 59364367
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-[1-[bis(4-methoxyphenyl)methoxy]pentan-2-yl]carbamate
CID 44596383
(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid
CID 123266377

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate?
The IUPAC name of [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate (CID 129302825) is [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate is CCC[C@@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate?
The InChIKey is FGGQBZRLISSQNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-7-13(11-20-21(2,17)18)15-14(16)19-10-12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10-11H2,1-2H3,(H,15,16)/t13-/m0/s1.
What are the key properties of [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate?
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate is sourced from PubChem (CID 129302825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).