[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate

C12H17NO5S — CID 141014757

IUPAC[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
SMILESC[C@H](CNC(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C12H17NO5S/c1-10(18-19(2,15)16)8-13-12(14)17-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)/t10-/m1/s1
InChIKeyLNCZQVARJNUJPF-SNVBAGLBSA-N
MW287.34 g/mol
LogP1.28
Rot. Bonds6

About [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate

[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate (PubChem CID 141014757) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
PubChem CID141014757
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
SMILESC[C@H](CNC(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C12H17NO5S/c1-10(18-19(2,15)16)8-13-12(14)17-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)/t10-/m1/s1
InChIKeyLNCZQVARJNUJPF-SNVBAGLBSA-N
XLogP1.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
benzyl N-[(2R)-2-(propan-2-ylamino)propyl]carbamate
CID 69087591
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-(2-methyl-3-oxo-3-phenylpropyl)carbamate
CID 10236470
benzyl N-[(2S)-4-amino-2-methyl-4-oxobutyl]carbamate
CID 118167943
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate (CID 141014757) is [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate is C[C@H](CNC(=O)OCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate?
The InChIKey is LNCZQVARJNUJPF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-10(18-19(2,15)16)8-13-12(14)17-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)/t10-/m1/s1.
What are the key properties of [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate?
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate has a molecular weight of 287.34 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate is sourced from PubChem (CID 141014757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).