3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate

C16H25NO5S — CID 59393893

IUPAC3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)N(CCCOS(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C16H25NO5S/c1-16(2,3)22-15(18)17(11-8-12-21-23(4,19)20)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3
InChIKeyVWOGMUTUOJYQJO-UHFFFAOYSA-N
MW343.44 g/mol
LogP2.79
Rot. Bonds7

About 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate

3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate (PubChem CID 59393893) has the molecular formula C16H25NO5S and a molecular weight of 343.44 g/mol. Its IUPAC name is 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
PubChem CID59393893
Molecular FormulaC16H25NO5S
Molecular Weight343.44 g/mol
Exact Mass343.15
IUPAC Name3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)N(CCCOS(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C16H25NO5S/c1-16(2,3)22-15(18)17(11-8-12-21-23(4,19)20)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3
InChIKeyVWOGMUTUOJYQJO-UHFFFAOYSA-N
XLogP2.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl 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

tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
CID 59035591
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946115

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The IUPAC name of 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate (CID 59393893) is 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate.
What is the SMILES notation for 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The canonical SMILES for 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate is CC(C)(C)OC(=O)N(CCCOS(C)(=O)=O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The InChIKey is VWOGMUTUOJYQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-16(2,3)22-15(18)17(11-8-12-21-23(4,19)20)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3.
What are the key properties of 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate has a molecular weight of 343.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate is sourced from PubChem (CID 59393893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).