(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid

C10H17NO4 — CID 14884355

IUPAC(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid
SMILESCC(C)C(=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-7H,1-4H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyKSYXBSTUDJMGIU-ZETCQYMHSA-N
MW215.25 g/mol
LogP0.44
Rot. Bonds5

About (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid

(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid (PubChem CID 14884355) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid
PubChem CID14884355
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid
SMILESCC(C)C(=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-7H,1-4H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyKSYXBSTUDJMGIU-ZETCQYMHSA-N
XLogP0.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.44
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-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
(2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid
CID 14884359
(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 61203178
2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 71336736
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
3-methyl-2-(methylamino)butanoic acid
CID 4378
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293
3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid
CID 10822225

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid (CID 14884355) is (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid is CC(C)C(=O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid?
The InChIKey is KSYXBSTUDJMGIU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-7H,1-4H3,(H,11,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid?
(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid is sourced from PubChem (CID 14884355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).