2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid

C17H27N2O7P — CID 22036015

IUPAC2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
SMILESCCOP(=O)(OCC)C(Cc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)O
InChIInChI=1S/C17H27N2O7P/c1-6-24-27(23,25-7-2)13(15(20)21)10-12-8-9-14(18-11-12)19-16(22)26-17(3,4)5/h8-9,11,13H,6-7,10H2,1-5H3,(H,20,21)(H,18,19,22)
InChIKeyNLBNFCCAWCBFAS-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.69
Rot. Bonds9

About 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid

2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid (PubChem CID 22036015) has the molecular formula C17H27N2O7P and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
PubChem CID22036015
Molecular FormulaC17H27N2O7P
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Name2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
SMILESCCOP(=O)(OCC)C(Cc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)O
InChIInChI=1S/C17H27N2O7P/c1-6-24-27(23,25-7-2)13(15(20)21)10-12-8-9-14(18-11-12)19-16(22)26-17(3,4)5/h8-9,11,13H,6-7,10H2,1-5H3,(H,20,21)(H,18,19,22)
InChIKeyNLBNFCCAWCBFAS-UHFFFAOYSA-N
XLogP3.69
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.69
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 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 86600165
2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 90975705
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 87355143
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate
CID 58944751
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]butanoate
CID 107243083
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
CID 178071288
tert-butyl N-[5-[[3-(1,3-thiazol-2-yl)propylamino]methyl]-2-pyridinyl]carbamate
CID 154806225

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The IUPAC name of 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid (CID 22036015) is 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid is CCOP(=O)(OCC)C(Cc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)O.
What is the InChIKey of 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The InChIKey is NLBNFCCAWCBFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2O7P/c1-6-24-27(23,25-7-2)13(15(20)21)10-12-8-9-14(18-11-12)19-16(22)26-17(3,4)5/h8-9,11,13H,6-7,10H2,1-5H3,(H,20,21)(H,18,19,22).
What are the key properties of 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid has a molecular weight of 402.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 22036015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).