tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate

C23H38NO6P — CID 11271009

IUPACtert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate
SMILESCOP(=O)(CC(=O)[C@H](C)C[C@H](C)CN(C(=O)OC(C)(C)C)[C@H](C)c1ccccc1)OC
InChIInChI=1S/C23H38NO6P/c1-17(14-18(2)21(25)16-31(27,28-7)29-8)15-24(22(26)30-23(4,5)6)19(3)20-12-10-9-11-13-20/h9-13,17-19H,14-16H2,1-8H3/t17-,18+,19+/m0/s1
InChIKeyDACGJNALKGEWJD-IPMKNSEASA-N
MW455.53 g/mol
LogP5.70
Rot. Bonds11

About tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate

tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate (PubChem CID 11271009) has the molecular formula C23H38NO6P and a molecular weight of 455.53 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate
PubChem CID11271009
Molecular FormulaC23H38NO6P
Molecular Weight455.53 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate
SMILESCOP(=O)(CC(=O)[C@H](C)C[C@H](C)CN(C(=O)OC(C)(C)C)[C@H](C)c1ccccc1)OC
InChIInChI=1S/C23H38NO6P/c1-17(14-18(2)21(25)16-31(27,28-7)29-8)15-24(22(26)30-23(4,5)6)19(3)20-12-10-9-11-13-20/h9-13,17-19H,14-16H2,1-8H3/t17-,18+,19+/m0/s1
InChIKeyDACGJNALKGEWJD-IPMKNSEASA-N
XLogP5.70
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
CID 101155770
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
CID 90054415
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl)carbamate
CID 21062213
tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 7021151
(E)-1-dimethoxyphosphoryl-3-methyl-6-phenylhex-5-en-2-one
CID 129208127
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate
CID 101226017
tert-butyl N-nitro-N-(1-phenylethyl)carbamate
CID 174584487

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate (CID 11271009) is tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate is COP(=O)(CC(=O)[C@H](C)C[C@H](C)CN(C(=O)OC(C)(C)C)[C@H](C)c1ccccc1)OC.
What is the InChIKey of tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate?
The InChIKey is DACGJNALKGEWJD-IPMKNSEASA-N. The full InChI is InChI=1S/C23H38NO6P/c1-17(14-18(2)21(25)16-31(27,28-7)29-8)15-24(22(26)30-23(4,5)6)19(3)20-12-10-9-11-13-20/h9-13,17-19H,14-16H2,1-8H3/t17-,18+,19+/m0/s1.
What are the key properties of tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate?
tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 455.53 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 11271009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).