(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid

C14H27NO3 — CID 78952360

IUPAC(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO3/c1-9(2)7-11(13(17)18)15-12(16)8-10(3)14(4,5)6/h9-11H,7-8H2,1-6H3,(H,15,16)(H,17,18)/t10?,11-/m0/s1
InChIKeyIPYGGGJHRPJBMM-DTIOYNMSSA-N
MW257.37 g/mol
LogP2.67
Rot. Bonds6

About (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid

(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid (PubChem CID 78952360) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
PubChem CID78952360
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO3/c1-9(2)7-11(13(17)18)15-12(16)8-10(3)14(4,5)6/h9-11H,7-8H2,1-6H3,(H,15,16)(H,17,18)/t10?,11-/m0/s1
InChIKeyIPYGGGJHRPJBMM-DTIOYNMSSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic 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)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
CID 55260321
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid
CID 139114182
N-(1-hydroxy-4-methylpentan-2-yl)-3,4,4-trimethylpentanamide
CID 63834362
5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 81076582
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoic acid
CID 112601946
(2R)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoic acid
CID 103940335
4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119188349
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid (CID 78952360) is (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)CC(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid?
The InChIKey is IPYGGGJHRPJBMM-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H27NO3/c1-9(2)7-11(13(17)18)15-12(16)8-10(3)14(4,5)6/h9-11H,7-8H2,1-6H3,(H,15,16)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid?
(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid is sourced from PubChem (CID 78952360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).