3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H27N2O7P — CID 156666995

IUPAC3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCOP(=O)(CCNCC(NC(=O)OCc1ccccc1)C(=O)O)OCC
InChIInChI=1S/C17H27N2O7P/c1-3-25-27(23,26-4-2)11-10-18-12-15(16(20)21)19-17(22)24-13-14-8-6-5-7-9-14/h5-9,15,18H,3-4,10-13H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyRGXXMFYFKCODSI-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.22
Rot. Bonds13

About 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 156666995) has the molecular formula C17H27N2O7P and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID156666995
Molecular FormulaC17H27N2O7P
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Name3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCOP(=O)(CCNCC(NC(=O)OCc1ccccc1)C(=O)O)OCC
InChIInChI=1S/C17H27N2O7P/c1-3-25-27(23,26-4-2)11-10-18-12-15(16(20)21)19-17(22)24-13-14-8-6-5-7-9-14/h5-9,15,18H,3-4,10-13H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyRGXXMFYFKCODSI-UHFFFAOYSA-N
XLogP2.22
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid
CID 174501660
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227

Frequently Asked Questions

What is the IUPAC name of 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 156666995) is 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid is CCOP(=O)(CCNCC(NC(=O)OCc1ccccc1)C(=O)O)OCC.
What is the InChIKey of 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is RGXXMFYFKCODSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2O7P/c1-3-25-27(23,26-4-2)11-10-18-12-15(16(20)21)19-17(22)24-13-14-8-6-5-7-9-14/h5-9,15,18H,3-4,10-13H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 402.38 g/mol, XLogP of 2.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 156666995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).