(2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H32NO7P — CID 15384254

IUPAC(2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOP(=O)(Cc1ccc(CC(CNC(=O)OC(C)(C)C)C(=O)O)cc1)OCC
InChIInChI=1S/C20H32NO7P/c1-6-26-29(25,27-7-2)14-16-10-8-15(9-11-16)12-17(18(22)23)13-21-19(24)28-20(3,4)5/h8-11,17H,6-7,12-14H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyNQBXUPLSECCDBJ-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.22
Rot. Bonds11

About (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 15384254) has the molecular formula C20H32NO7P and a molecular weight of 429.45 g/mol. Its IUPAC name is (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID15384254
Molecular FormulaC20H32NO7P
Molecular Weight429.45 g/mol
Exact Mass429.19
IUPAC Name(2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOP(=O)(Cc1ccc(CC(CNC(=O)OC(C)(C)C)C(=O)O)cc1)OCC
InChIInChI=1S/C20H32NO7P/c1-6-26-29(25,27-7-2)14-16-10-8-15(9-11-16)12-17(18(22)23)13-21-19(24)28-20(3,4)5/h8-11,17H,6-7,12-14H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyNQBXUPLSECCDBJ-UHFFFAOYSA-N
XLogP4.22
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
CID 170899853
[4-(diethoxyphosphorylmethyl)phenyl] N-ethylcarbamate
CID 130408458
tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
CID 11004728
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
tert-butyl N-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]carbamate
CID 86752191
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 15384254) is (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOP(=O)(Cc1ccc(CC(CNC(=O)OC(C)(C)C)C(=O)O)cc1)OCC.
What is the InChIKey of (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NQBXUPLSECCDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32NO7P/c1-6-26-29(25,27-7-2)14-16-10-8-15(9-11-16)12-17(18(22)23)13-21-19(24)28-20(3,4)5/h8-11,17H,6-7,12-14H2,1-5H3,(H,21,24)(H,22,23).
What are the key properties of (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 429.45 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 15384254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).