(2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid

C10H22NO5P — CID 119083769

IUPAC(2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid
SMILESCCOP(=O)(N[C@H](C(=O)O)[C@@H](C)CC)OCC
InChIInChI=1S/C10H22NO5P/c1-5-8(4)9(10(12)13)11-17(14,15-6-2)16-7-3/h8-9H,5-7H2,1-4H3,(H,11,14)(H,12,13)/t8-,9-/m0/s1
InChIKeyFMWDBVFEALGZGL-IUCAKERBSA-N
MW267.26 g/mol
LogP2.26
Rot. Bonds9

About (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid

(2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid (PubChem CID 119083769) has the molecular formula C10H22NO5P and a molecular weight of 267.26 g/mol. Its IUPAC name is (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid
PubChem CID119083769
Molecular FormulaC10H22NO5P
Molecular Weight267.26 g/mol
Exact Mass267.12
IUPAC Name(2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid
SMILESCCOP(=O)(N[C@H](C(=O)O)[C@@H](C)CC)OCC
InChIInChI=1S/C10H22NO5P/c1-5-8(4)9(10(12)13)11-17(14,15-6-2)16-7-3/h8-9H,5-7H2,1-4H3,(H,11,14)(H,12,13)/t8-,9-/m0/s1
InChIKeyFMWDBVFEALGZGL-IUCAKERBSA-N
XLogP2.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid
CID 102145882
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane
CID 4054615
2-(1-carboxyethylamino)-3-methylpentanoic acid
CID 155253575
(2S)-2-[[ethoxy(hydroxy)phosphoryl]amino]propanoic acid
CID 159867621
(2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid
CID 71426419
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2R)-2-[[ethoxy(hydroxy)phosphoryl]amino]propanoic acid;tungsten
CID 170514941
2-(2-aminobutanoylamino)-3-methylpentanoic acid
CID 3625226
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid (CID 119083769) is (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid is CCOP(=O)(N[C@H](C(=O)O)[C@@H](C)CC)OCC.
What is the InChIKey of (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid?
The InChIKey is FMWDBVFEALGZGL-IUCAKERBSA-N. The full InChI is InChI=1S/C10H22NO5P/c1-5-8(4)9(10(12)13)11-17(14,15-6-2)16-7-3/h8-9H,5-7H2,1-4H3,(H,11,14)(H,12,13)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid?
(2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid has a molecular weight of 267.26 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid is sourced from PubChem (CID 119083769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).