(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid

C12H23NO3 — CID 30077393

IUPAC(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-6-8(2)10(11(15)16)13-9(14)7-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1
InChIKeyXEHNDOLOMLZYFW-WPRPVWTQSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds5

About (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid

(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid (PubChem CID 30077393) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
PubChem CID30077393
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-6-8(2)10(11(15)16)13-9(14)7-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1
InChIKeyXEHNDOLOMLZYFW-WPRPVWTQSA-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,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid
CID 119194294
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
CID 44551456
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10686752
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
CID 21402667
(2S,3S)-2-[(2-methoxy-2-methylpropanoyl)amino]-3-methylpentanoic acid
CID 103018390
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid (CID 30077393) is (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid?
The InChIKey is XEHNDOLOMLZYFW-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-8(2)10(11(15)16)13-9(14)7-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic 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 (2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 30077393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).