(2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid

C6H14NO6P — CID 90871035

IUPAC(2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid
SMILESCCOC[C@H](NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H14NO6P/c1-2-13-3-5(6(8)9)7-4-14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t5-/m0/s1
InChIKeyKNKNTLLQUFWPDX-YFKPBYRVSA-N
MW227.15 g/mol
LogP-0.80
Rot. Bonds7

About (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid

(2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid (PubChem CID 90871035) has the molecular formula C6H14NO6P and a molecular weight of 227.15 g/mol. Its IUPAC name is (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid
PubChem CID90871035
Molecular FormulaC6H14NO6P
Molecular Weight227.15 g/mol
Exact Mass227.06
IUPAC Name(2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid
SMILESCCOC[C@H](NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H14NO6P/c1-2-13-3-5(6(8)9)7-4-14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t5-/m0/s1
InChIKeyKNKNTLLQUFWPDX-YFKPBYRVSA-N
XLogP-0.80
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-hydroxy-2-(phosphonomethylamino)propanoic acid
CID 25153772
3-ethoxy-2-formamidopropanoic acid
CID 81079931
[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid
CID 174568005
2-(ethylamino)-3-[2-(2-methoxyethoxy)ethoxy]propanoic acid
CID 104565225
2-[(2-chlorobenzoyl)amino]-3-ethoxypropanoic acid
CID 70817327
3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid
CID 82005662
2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid
CID 87618119
4-ethoxy-2-(propylamino)butanoic acid
CID 63039311
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
2-(2-ethoxyethylamino)butanoic acid
CID 64668941
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077
(2S)-2-(methylamino)-3-propoxypropanoic acid
CID 142490785

Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid?
The IUPAC name of (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid (CID 90871035) is (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid?
The canonical SMILES for (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid is CCOC[C@H](NCP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid?
The InChIKey is KNKNTLLQUFWPDX-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H14NO6P/c1-2-13-3-5(6(8)9)7-4-14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t5-/m0/s1.
What are the key properties of (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid?
(2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid has a molecular weight of 227.15 g/mol, XLogP of -0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid is sourced from PubChem (CID 90871035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).