(2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid

C10H19NO3S — CID 24860536

IUPAC(2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid
SMILESCCCCCC(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyHAUWXQBEWNVHPD-QMMMGPOBSA-N
MW233.33 g/mol
LogP1.46
Rot. Bonds8

About (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid

(2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid (PubChem CID 24860536) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid
PubChem CID24860536
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid
SMILESCCCCCC(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyHAUWXQBEWNVHPD-QMMMGPOBSA-N
XLogP1.46
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid (CID 24860536) is (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid is CCCCCC(=O)N[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid?
The InChIKey is HAUWXQBEWNVHPD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid?
(2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid is sourced from PubChem (CID 24860536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).