(2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid

C13H20NO4P — CID 71426419

IUPAC(2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid
SMILESCCOP(=O)(N[C@H](C(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C13H20NO4P/c1-4-18-19(17,11-8-6-5-7-9-11)14-12(10(2)3)13(15)16/h5-10,12H,4H2,1-3H3,(H,14,17)(H,15,16)/t12-,19?/m0/s1
InChIKeyXBWHZIVCJWWZEO-HSLMYDHPSA-N
MW285.28 g/mol
LogP2.24
Rot. Bonds7

About (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid

(2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid (PubChem CID 71426419) has the molecular formula C13H20NO4P and a molecular weight of 285.28 g/mol. Its IUPAC name is (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid
PubChem CID71426419
Molecular FormulaC13H20NO4P
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name(2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid
SMILESCCOP(=O)(N[C@H](C(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C13H20NO4P/c1-4-18-19(17,11-8-6-5-7-9-11)14-12(10(2)3)13(15)16/h5-10,12H,4H2,1-3H3,(H,14,17)(H,15,16)/t12-,19?/m0/s1
InChIKeyXBWHZIVCJWWZEO-HSLMYDHPSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid
CID 119083769
2-[ethoxy(phenyl)phosphoryl]-1-phenylethanone
CID 929448
1-diethoxyphosphoryl-N-diphenylphosphorylpropan-1-amine
CID 177454957
(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 141408617
1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094
3-[ethoxy(phenyl)phosphoryl]propanamide
CID 132529059
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
N-[methyl(phenyl)phosphoryl]butan-2-amine
CID 15424710
ethyl 3-[ethoxy(phenyl)phosphoryl]propanoate
CID 19708049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid (CID 71426419) is (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid is CCOP(=O)(N[C@H](C(=O)O)C(C)C)c1ccccc1.
What is the InChIKey of (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid?
The InChIKey is XBWHZIVCJWWZEO-HSLMYDHPSA-N. The full InChI is InChI=1S/C13H20NO4P/c1-4-18-19(17,11-8-6-5-7-9-11)14-12(10(2)3)13(15)16/h5-10,12H,4H2,1-3H3,(H,14,17)(H,15,16)/t12-,19?/m0/s1.
What are the key properties of (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid?
(2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid has a molecular weight of 285.28 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 71426419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).