(2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid

C10H19NO6S — CID 138523567

IUPAC(2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid
SMILESCCCC(=O)N([C@@H](CC(C)C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H19NO6S/c1-4-5-9(12)11(18(15,16)17)8(10(13)14)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,13,14)(H,15,16,17)/t8-/m0/s1
InChIKeyKNNISTRPHXFWLV-QMMMGPOBSA-N
MW281.33 g/mol
LogP0.92
Rot. Bonds7

About (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid

(2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid (PubChem CID 138523567) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid
PubChem CID138523567
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name(2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid
SMILESCCCC(=O)N([C@@H](CC(C)C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H19NO6S/c1-4-5-9(12)11(18(15,16)17)8(10(13)14)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,13,14)(H,15,16,17)/t8-/m0/s1
InChIKeyKNNISTRPHXFWLV-QMMMGPOBSA-N
XLogP0.92
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid (CID 138523567) is (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid is CCCC(=O)N([C@@H](CC(C)C)C(=O)O)S(=O)(=O)O.
What is the InChIKey of (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid?
The InChIKey is KNNISTRPHXFWLV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-4-5-9(12)11(18(15,16)17)8(10(13)14)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,13,14)(H,15,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid?
(2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid has a molecular weight of 281.33 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butanoyl(sulfo)amino]-4-methylpentanoic acid is sourced from PubChem (CID 138523567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).