(2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid

C8H18NO5P — CID 102145882

IUPAC(2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NP(=O)(OC)OC)C(=O)O
InChIInChI=1S/C8H18NO5P/c1-5-6(2)7(8(10)11)9-15(12,13-3)14-4/h6-7H,5H2,1-4H3,(H,9,12)(H,10,11)/t6?,7-/m0/s1
InChIKeyBSMSSYSAWSNGOC-MLWJPKLSSA-N
MW239.21 g/mol
LogP1.48
Rot. Bonds7

About (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid

(2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid (PubChem CID 102145882) has the molecular formula C8H18NO5P and a molecular weight of 239.21 g/mol. Its IUPAC name is (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid
PubChem CID102145882
Molecular FormulaC8H18NO5P
Molecular Weight239.21 g/mol
Exact Mass239.09
IUPAC Name(2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NP(=O)(OC)OC)C(=O)O
InChIInChI=1S/C8H18NO5P/c1-5-6(2)7(8(10)11)9-15(12,13-3)14-4/h6-7H,5H2,1-4H3,(H,9,12)(H,10,11)/t6?,7-/m0/s1
InChIKeyBSMSSYSAWSNGOC-MLWJPKLSSA-N
XLogP1.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 51.48
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,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid
CID 119083769
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
2-(1-carboxyethylamino)-3-methylpentanoic acid
CID 155253575
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S)-2-[[2-(2-methoxyethoxy)acetyl]amino]-3-methylpentanoic acid
CID 61172189
(2S,3S)-2-[(2-methoxy-2-methylpropanoyl)amino]-3-methylpentanoic acid
CID 103018390
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
CID 21402667
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
(2S,3S)-2-(2-aminoethylamino)-3-methylpentanoic acid
CID 71365518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid (CID 102145882) is (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid is CCC(C)[C@H](NP(=O)(OC)OC)C(=O)O.
What is the InChIKey of (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid?
The InChIKey is BSMSSYSAWSNGOC-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H18NO5P/c1-5-6(2)7(8(10)11)9-15(12,13-3)14-4/h6-7H,5H2,1-4H3,(H,9,12)(H,10,11)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid?
(2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid has a molecular weight of 239.21 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethoxyphosphorylamino)-3-methylpentanoic acid is sourced from PubChem (CID 102145882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).