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

C17H26NO6P — CID 161451328

IUPACbutyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C17H26NO6P/c1-4-5-11-24-17(20)18-15(12-14-9-7-6-8-10-14)16(19)13-25(21,22-2)23-3/h6-10,15H,4-5,11-13H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyWAOKUBZSKCSTHC-HNNXBMFYSA-N
MW371.37 g/mol
LogP3.18
Rot. Bonds11

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

butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 161451328) has the molecular formula C17H26NO6P and a molecular weight of 371.37 g/mol. Its IUPAC name is butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID161451328
Molecular FormulaC17H26NO6P
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Namebutyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C17H26NO6P/c1-4-5-11-24-17(20)18-15(12-14-9-7-6-8-10-14)16(19)13-25(21,22-2)23-3/h6-10,15H,4-5,11-13H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyWAOKUBZSKCSTHC-HNNXBMFYSA-N
XLogP3.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 7021151
butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate
CID 70075608
butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54291526
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate (CID 161451328) is butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate is CCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)CP(=O)(OC)OC.
What is the InChIKey of butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is WAOKUBZSKCSTHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26NO6P/c1-4-5-11-24-17(20)18-15(12-14-9-7-6-8-10-14)16(19)13-25(21,22-2)23-3/h6-10,15H,4-5,11-13H2,1-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate?
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, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 161451328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).