3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid

C9H20NO4P — CID 57094425

IUPAC3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid
SMILESCC(C)CC(C=O)NCCCP(=O)(O)O
InChIInChI=1S/C9H20NO4P/c1-8(2)6-9(7-11)10-4-3-5-15(12,13)14/h7-10H,3-6H2,1-2H3,(H2,12,13,14)
InChIKeyAYEUDKUEWGLGSE-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.76
Rot. Bonds8

About 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid

3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid (PubChem CID 57094425) has the molecular formula C9H20NO4P and a molecular weight of 237.24 g/mol. Its IUPAC name is 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid
PubChem CID57094425
Molecular FormulaC9H20NO4P
Molecular Weight237.24 g/mol
Exact Mass237.11
IUPAC Name3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid
SMILESCC(C)CC(C=O)NCCCP(=O)(O)O
InChIInChI=1S/C9H20NO4P/c1-8(2)6-9(7-11)10-4-3-5-15(12,13)14/h7-10H,3-6H2,1-2H3,(H2,12,13,14)
InChIKeyAYEUDKUEWGLGSE-UHFFFAOYSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-1-oxopentan-2-yl)amino]-N-(2-oxoethyl)acetamide
CID 144519376
(2S)-2-(ethenylamino)-4-methylpentanal
CID 89018282
2-(methoxyamino)-4-methylpentanal
CID 18004474
3-(2-aminoethylamino)butylphosphonic acid
CID 57078809
2-amino-N-(4-methyl-1-oxopentan-2-yl)propanamide
CID 22169553
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 154573898
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide
CID 54330338
(3S)-3-(butylamino)-4-oxobutanoic acid
CID 173338581
(2R)-2-amino-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 175421037
2-(ethylamino)ethylphosphonic acid
CID 12557409
5-phosphonopentylphosphonic acid
CID 2773804
1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea
CID 173353066

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid?
The IUPAC name of 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid (CID 57094425) is 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid.
What is the SMILES notation for 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid?
The canonical SMILES for 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid is CC(C)CC(C=O)NCCCP(=O)(O)O.
What is the InChIKey of 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid?
The InChIKey is AYEUDKUEWGLGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO4P/c1-8(2)6-9(7-11)10-4-3-5-15(12,13)14/h7-10H,3-6H2,1-2H3,(H2,12,13,14).
What are the key properties of 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid?
3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid has a molecular weight of 237.24 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1-oxopentan-2-yl)amino]propylphosphonic acid is sourced from PubChem (CID 57094425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).