[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate

C15H23NO5S — CID 86652874

IUPAC[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H23NO5S/c1-15(2,3)21-14(17)16-13(10-11-20-22(4,18)19)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeyCCGLKTLZIIQMEN-ZDUSSCGKSA-N
MW329.42 g/mol
LogP2.62
Rot. Bonds6

About [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate (PubChem CID 86652874) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
PubChem CID86652874
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H23NO5S/c1-15(2,3)21-14(17)16-13(10-11-20-22(4,18)19)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeyCCGLKTLZIIQMEN-ZDUSSCGKSA-N
XLogP2.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] 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

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 59315610
tert-butyl N-(3-naphthalen-1-yloxy-1-phenylpropyl)carbamate
CID 121230742
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[3-(cyclobutylamino)-1-phenylpropyl]carbamate
CID 107256614
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
The IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate (CID 86652874) is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate.
What is the SMILES notation for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
The canonical SMILES for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](CCOS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
The InChIKey is CCGLKTLZIIQMEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-15(2,3)21-14(17)16-13(10-11-20-22(4,18)19)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,16,17)/t13-/m0/s1.
What are the key properties of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate has a molecular weight of 329.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate is sourced from PubChem (CID 86652874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).