2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid

C11H21NO3S — CID 115909884

IUPAC2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCSCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-9(11(14)15)12-10(13)5-6-16-7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyLSKKOWAFZURAAF-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.75
Rot. Bonds8

About 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid

2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid (PubChem CID 115909884) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid
PubChem CID115909884
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCSCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-9(11(14)15)12-10(13)5-6-16-7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyLSKKOWAFZURAAF-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]butanoic acid
CID 119223676
N-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]sulfanylpropanamide
CID 2169384
(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid
CID 145216074
(2S)-2-(7-sulfanylheptanoylamino)butanoic acid
CID 155171272
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
(2S)-2-[(5-amino-4-methylpentanoyl)amino]butanoic acid
CID 82689262
2-(3-ethylsulfanylpropanoylamino)propanoic acid
CID 115731119
2-(5-aminohexanoylamino)butanoic acid
CID 82851641
2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 43387357
2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoic acid
CID 64667377

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid (CID 115909884) is 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid is CCC(NC(=O)CCSCC(C)C)C(=O)O.
What is the InChIKey of 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid?
The InChIKey is LSKKOWAFZURAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-9(11(14)15)12-10(13)5-6-16-7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid?
2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid is sourced from PubChem (CID 115909884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).