tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate

C17H26NO6P — CID 7021151

IUPACtert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCOP(=O)(CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C17H26NO6P/c1-17(2,3)24-16(20)18-14(11-13-9-7-6-8-10-13)15(19)12-25(21,22-4)23-5/h6-10,14H,11-12H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeyYJHUSWVPKPKDHE-AWEZNQCLSA-N
MW371.37 g/mol
LogP3.18
Rot. Bonds8

About tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 7021151) has the molecular formula C17H26NO6P and a molecular weight of 371.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID7021151
Molecular FormulaC17H26NO6P
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Nametert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCOP(=O)(CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C17H26NO6P/c1-17(2,3)24-16(20)18-14(11-13-9-7-6-8-10-13)15(19)12-25(21,22-4)23-5/h6-10,14H,11-12H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeyYJHUSWVPKPKDHE-AWEZNQCLSA-N
XLogP3.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl)carbamate
CID 21062213
tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 87114293
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 161451328
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate
CID 101226017
CID 101486195
CID 101486195
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 101262664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate (CID 7021151) is tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate is COP(=O)(CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is YJHUSWVPKPKDHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26NO6P/c1-17(2,3)24-16(20)18-14(11-13-9-7-6-8-10-13)15(19)12-25(21,22-4)23-5/h6-10,14H,11-12H2,1-5H3,(H,18,20)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 371.37 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 7021151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).