butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

C21H40N3O8P — CID 87120286

IUPACbutyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H40N3O8P/c1-7-10-15-29-20(27)24-13-11-23(12-14-24)18(25)17(22-19(26)32-21(4,5)6)16-33(28,30-8-2)31-9-3/h17H,7-16H2,1-6H3,(H,22,26)/t17-/m0/s1
InChIKeyLGVWGEANGRUFAL-KRWDZBQOSA-N
MW493.54 g/mol
LogP3.23
Rot. Bonds11

About butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 87120286) has the molecular formula C21H40N3O8P and a molecular weight of 493.54 g/mol. Its IUPAC name is butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID87120286
Molecular FormulaC21H40N3O8P
Molecular Weight493.54 g/mol
Exact Mass493.26
IUPAC Namebutyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H40N3O8P/c1-7-10-15-29-20(27)24-13-11-23(12-14-24)18(25)17(22-19(26)32-21(4,5)6)16-33(28,30-8-2)31-9-3/h17H,7-16H2,1-6H3,(H,22,26)/t17-/m0/s1
InChIKeyLGVWGEANGRUFAL-KRWDZBQOSA-N
XLogP3.23
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 87455666
ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 68602163
butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate
CID 87473496
tert-butyl N-[(2R)-1-(4-methylpiperazin-1-yl)-3-[[(2R)-3-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 167343702
butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87200341
butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567453
butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211926
butyl aziridine-1-carboxylate
CID 12641
ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate
CID 87455469
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 171378255

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (CID 87120286) is butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is LGVWGEANGRUFAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H40N3O8P/c1-7-10-15-29-20(27)24-13-11-23(12-14-24)18(25)17(22-19(26)32-21(4,5)6)16-33(28,30-8-2)31-9-3/h17H,7-16H2,1-6H3,(H,22,26)/t17-/m0/s1.
What are the key properties of butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87120286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).