2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid

C13H25NO3S — CID 119192027

IUPAC2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid
SMILESCCCCSC(C)C(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-5-7-9-18-10(3)11(15)14-13(4,8-6-2)12(16)17/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyJKRROAURLGFQLP-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.67
Rot. Bonds9

About 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid

2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid (PubChem CID 119192027) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid
PubChem CID119192027
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid
SMILESCCCCSC(C)C(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-5-7-9-18-10(3)11(15)14-13(4,8-6-2)12(16)17/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyJKRROAURLGFQLP-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-butylsulfanylpropanoylamino)-2-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

2-methyl-2-(2-methylbutanoylamino)pentanoic acid
CID 43618557
2-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43619107
2-(2,3-dimethylpentanoylamino)-2-methylpentanoic acid
CID 120517032
2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654893
2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid
CID 103309128
2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylpentanoic acid
CID 61160084
2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164
2-methyl-2-[3-(propan-2-ylamino)propanoylamino]pentanoic acid
CID 61162004
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
methyl 2-(2-butylsulfanylpropanoylamino)acetate
CID 134037889
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]-2-methylpentanoic acid
CID 103997662
2-[(2-aminoacetyl)amino]-2-methylpentanoic acid
CID 61159879

Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid (CID 119192027) is 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid is CCCCSC(C)C(=O)NC(C)(CCC)C(=O)O.
What is the InChIKey of 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid?
The InChIKey is JKRROAURLGFQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-5-7-9-18-10(3)11(15)14-13(4,8-6-2)12(16)17/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid?
2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid has a molecular weight of 275.41 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid is sourced from PubChem (CID 119192027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).