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

C12H23NO3S — CID 78975490

IUPAC(2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
SMILESCCCCSCC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-4-5-6-17-8-11(14)13-10(12(15)16)7-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeySASKOUFZFMUVQF-SNVBAGLBSA-N
MW261.39 g/mol
LogP2.14
Rot. Bonds9

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

(2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid (PubChem CID 78975490) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is (2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
PubChem CID78975490
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name(2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
SMILESCCCCSCC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-4-5-6-17-8-11(14)13-10(12(15)16)7-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeySASKOUFZFMUVQF-SNVBAGLBSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid (CID 78975490) is (2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid is CCCCSCC(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid?
The InChIKey is SASKOUFZFMUVQF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-5-6-17-8-11(14)13-10(12(15)16)7-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid?
(2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 78975490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).