(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid

C12H23NO3 — CID 119368120

IUPAC(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-8(2)10(11(15)16)13-9(14)6-7-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyFSGIJTDDWQPVEA-SNVBAGLBSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds5

About (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid

(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid (PubChem CID 119368120) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
PubChem CID119368120
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-8(2)10(11(15)16)13-9(14)6-7-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyFSGIJTDDWQPVEA-SNVBAGLBSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid
CID 61174193
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4,4-dimethylpentanamide
CID 114212897
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10686752
2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid (CID 119368120) is (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid?
The InChIKey is FSGIJTDDWQPVEA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(2)10(11(15)16)13-9(14)6-7-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,13,14)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid?
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 119368120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).