5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid

C12H23NO3S — CID 82009881

IUPAC5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
SMILESCCCCSCC(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-4-7-17-9-11(14)13-8-10(2)5-6-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXFQDUKQPODXGOF-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.14
Rot. Bonds10

About 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid

5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid (PubChem CID 82009881) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
PubChem CID82009881
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
SMILESCCCCSCC(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-4-7-17-9-11(14)13-8-10(2)5-6-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXFQDUKQPODXGOF-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2-butylsulfanylacetyl)amino]-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

5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
N-(2-hydroxypropyl)-2-tetradecylsulfanylacetamide
CID 87966580
5-(2-aminohexanoylamino)-4-methylpentanoic acid
CID 82689054
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561
5-(butylsulfonylamino)-4-methylpentanoic acid
CID 82016892
N-(2-methylpentyl)hexanamide
CID 173325003
3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
CID 60831611
5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 82010497
4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid
CID 154217167
5-(2-ethylbutanoylamino)-4-methylpentanoic acid
CID 82010608
ethane;4-methyloctanoic acid
CID 171811977
4,8-dimethyldodecanoic acid
CID 5282617

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid (CID 82009881) is 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid is CCCCSCC(=O)NCC(C)CCC(=O)O.
What is the InChIKey of 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid?
The InChIKey is XFQDUKQPODXGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-4-7-17-9-11(14)13-8-10(2)5-6-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid?
5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82009881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).