(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid

C13H25NO3 — CID 119361522

IUPAC(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(C)C(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-8(2)6-11(13(16)17)14-12(15)7-10(5)9(3)4/h8-11H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t10?,11-/m0/s1
InChIKeyABCWHTJNOHZFDH-DTIOYNMSSA-N
MW243.35 g/mol
LogP2.28
Rot. Bonds7

About (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid

(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid (PubChem CID 119361522) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
PubChem CID119361522
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(C)C(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-8(2)6-11(13(16)17)14-12(15)7-10(5)9(3)4/h8-11H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t10?,11-/m0/s1
InChIKeyABCWHTJNOHZFDH-DTIOYNMSSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 78952360
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119188349
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
CID 81087218
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 61155503
3,4-dimethyl-N-propan-2-ylpentanamide
CID 153056975
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid (CID 119361522) is (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CC(C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid?
The InChIKey is ABCWHTJNOHZFDH-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25NO3/c1-8(2)6-11(13(16)17)14-12(15)7-10(5)9(3)4/h8-11H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid?
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 119361522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).