[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate

C15H23NO5S — CID 10664127

IUPAC[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
SMILESCC(C)C[C@@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H23NO5S/c1-12(2)9-14(11-21-22(3,18)19)16-15(17)20-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,16,17)/t14-/m0/s1
InChIKeyTYQDGZSZJNHPDW-AWEZNQCLSA-N
MW329.42 g/mol
LogP2.30
Rot. Bonds8

About [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate

[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate (PubChem CID 10664127) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
PubChem CID10664127
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
SMILESCC(C)C[C@@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H23NO5S/c1-12(2)9-14(11-21-22(3,18)19)16-15(17)20-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,16,17)/t14-/m0/s1
InChIKeyTYQDGZSZJNHPDW-AWEZNQCLSA-N
XLogP2.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.30
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)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-[1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamate
CID 23316640
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate
CID 18316337
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate?
The IUPAC name of [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate (CID 10664127) is [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate.
What is the SMILES notation for [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate?
The canonical SMILES for [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate is CC(C)C[C@@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate?
The InChIKey is TYQDGZSZJNHPDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-12(2)9-14(11-21-22(3,18)19)16-15(17)20-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,16,17)/t14-/m0/s1.
What are the key properties of [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate?
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate has a molecular weight of 329.42 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate is sourced from PubChem (CID 10664127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).