tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate

C16H31N2O7P — CID 101219920

IUPACtert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)CC
InChIInChI=1S/C16H31N2O7P/c1-8-12(19)14(26(22,23-9-2)24-10-3)18-13(20)11(4)17-15(21)25-16(5,6)7/h11,14H,8-10H2,1-7H3,(H,17,21)(H,18,20)/t11-,14?/m1/s1
InChIKeyOSTLPOXDLSCPCP-YNODCEANSA-N
MW394.41 g/mol
LogP2.59
Rot. Bonds10

About tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 101219920) has the molecular formula C16H31N2O7P and a molecular weight of 394.41 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID101219920
Molecular FormulaC16H31N2O7P
Molecular Weight394.41 g/mol
Exact Mass394.19
IUPAC Nametert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)CC
InChIInChI=1S/C16H31N2O7P/c1-8-12(19)14(26(22,23-9-2)24-10-3)18-13(20)11(4)17-15(21)25-16(5,6)7/h11,14H,8-10H2,1-7H3,(H,17,21)(H,18,20)/t11-,14?/m1/s1
InChIKeyOSTLPOXDLSCPCP-YNODCEANSA-N
XLogP2.59
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705
(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 86308273
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 6992568
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
CID 541663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate (CID 101219920) is tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate is CCOP(=O)(OCC)C(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)CC.
What is the InChIKey of tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OSTLPOXDLSCPCP-YNODCEANSA-N. The full InChI is InChI=1S/C16H31N2O7P/c1-8-12(19)14(26(22,23-9-2)24-10-3)18-13(20)11(4)17-15(21)25-16(5,6)7/h11,14H,8-10H2,1-7H3,(H,17,21)(H,18,20)/t11-,14?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 394.41 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 101219920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).