2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid

C9H15NO4 — CID 85408558

IUPAC2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid
SMILESCC(C)CC(=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-5(2)4-7(11)8(12)10-6(3)9(13)14/h5-6H,4H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyZISFXMOADOESBR-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.19
Rot. Bonds5

About 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid

2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid (PubChem CID 85408558) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid
PubChem CID85408558
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid
SMILESCC(C)CC(=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-5(2)4-7(11)8(12)10-6(3)9(13)14/h5-6H,4H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyZISFXMOADOESBR-UHFFFAOYSA-N
XLogP0.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-oxohexadecanoylamino)propanoic acid
CID 127025412
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
3-methylbutanoic acid
CID 20849036
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate
CID 53379536
argon;3-methylbutanoic acid
CID 158006921
2,8-dimethylnonane-4,5,6-trione
CID 141143930
CID 87948469
CID 87948469
(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
CID 126726084
sodium;hydride;4-methyl-2-oxopentanoic acid
CID 173063393
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid?
The IUPAC name of 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid (CID 85408558) is 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid is CC(C)CC(=O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid?
The InChIKey is ZISFXMOADOESBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5(2)4-7(11)8(12)10-6(3)9(13)14/h5-6H,4H2,1-3H3,(H,10,12)(H,13,14).
What are the key properties of 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid?
2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid is sourced from PubChem (CID 85408558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).