tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C15H31N2O6PS — CID 72747858

IUPACtert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCOP(=O)(CNC(=O)C(CCSC)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C15H31N2O6PS/c1-7-21-24(20,22-8-2)11-16-13(18)12(9-10-25-6)17-14(19)23-15(3,4)5/h12H,7-11H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyUDPBYCVEELVSJX-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.97
Rot. Bonds11

About tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 72747858) has the molecular formula C15H31N2O6PS and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID72747858
Molecular FormulaC15H31N2O6PS
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Nametert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCOP(=O)(CNC(=O)C(CCSC)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C15H31N2O6PS/c1-7-21-24(20,22-8-2)11-16-13(18)12(9-10-25-6)17-14(19)23-15(3,4)5/h12H,7-11H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyUDPBYCVEELVSJX-UHFFFAOYSA-N
XLogP2.97
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate 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-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 85145706
tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236520
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294159
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 118965928
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 131750095
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
tert-butyl N-[(2S)-1-(3-ethylpent-1-yn-3-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 100996656
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
tert-butyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 134929543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 72747858) is tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCOP(=O)(CNC(=O)C(CCSC)NC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UDPBYCVEELVSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2O6PS/c1-7-21-24(20,22-8-2)11-16-13(18)12(9-10-25-6)17-14(19)23-15(3,4)5/h12H,7-11H2,1-6H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 72747858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).