(2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C15H27N2O4S+ — CID 57144762

IUPAC(2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCNC(=O)CC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C15H26N2O4S/c1-3-4-7-16-13(18)9-12(10-22)14(19)17(15(20)21)8-5-6-11(17)2/h11-12H,3-10H2,1-2H3,(H2-,16,18,20,21,22)/p+1/t11-,12?,17?/m1/s1
InChIKeyKXFOVVWXGKWWGP-ZBFVHZJFSA-O
MW331.46 g/mol
LogP2.04
Rot. Bonds7

About (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57144762) has the molecular formula C15H27N2O4S+ and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57144762
Molecular FormulaC15H27N2O4S+
Molecular Weight331.46 g/mol
Exact Mass331.17
IUPAC Name(2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCNC(=O)CC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C15H26N2O4S/c1-3-4-7-16-13(18)9-12(10-22)14(19)17(15(20)21)8-5-6-11(17)2/h11-12H,3-10H2,1-2H3,(H2-,16,18,20,21,22)/p+1/t11-,12?,17?/m1/s1
InChIKeyKXFOVVWXGKWWGP-ZBFVHZJFSA-O
XLogP2.04
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57144762) is (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCCCNC(=O)CC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KXFOVVWXGKWWGP-ZBFVHZJFSA-O. The full InChI is InChI=1S/C15H26N2O4S/c1-3-4-7-16-13(18)9-12(10-22)14(19)17(15(20)21)8-5-6-11(17)2/h11-12H,3-10H2,1-2H3,(H2-,16,18,20,21,22)/p+1/t11-,12?,17?/m1/s1.
What are the key properties of (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(butylamino)-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57144762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).