5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid

C14H22N2O5S — CID 157038077

IUPAC5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid
SMILESCC(=O)NC(=O)N(C(C)=O)[C@H]1CS[C@@H](CCCCC(=O)O)C1
InChIInChI=1S/C14H22N2O5S/c1-9(17)15-14(21)16(10(2)18)11-7-12(22-8-11)5-3-4-6-13(19)20/h11-12H,3-8H2,1-2H3,(H,19,20)(H,15,17,21)/t11-,12+/m1/s1
InChIKeyPVYHFDJQAMVUDF-NEPJUHHUSA-N
MW330.41 g/mol
LogP1.61
Rot. Bonds6

About 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid

5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid (PubChem CID 157038077) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid
PubChem CID157038077
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid
SMILESCC(=O)NC(=O)N(C(C)=O)[C@H]1CS[C@@H](CCCCC(=O)O)C1
InChIInChI=1S/C14H22N2O5S/c1-9(17)15-14(21)16(10(2)18)11-7-12(22-8-11)5-3-4-6-13(19)20/h11-12H,3-8H2,1-2H3,(H,19,20)(H,15,17,21)/t11-,12+/m1/s1
InChIKeyPVYHFDJQAMVUDF-NEPJUHHUSA-N
XLogP1.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid
CID 54007837
N,N'-diacetylbiotin
CID 129819902
1-Carboxybiotin
CID 129846564
6-[5-(2-Methylsulfanylethyl)-2-oxoimidazolidin-4-yl]hexanoic acid
CID 11334832
6-[5-(Methylsulfanylmethyl)-2-oxoimidazolidin-4-yl]hexanoic acid
CID 11414300
2-[(2,5-Dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid
CID 18416948
5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 18653608
5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 20638912
n-Methyl-n-(5-hydroxycarbonylpentyl)biotinamide
CID 20638913
6-[Methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid
CID 22390116

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid (CID 157038077) is 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid is CC(=O)NC(=O)N(C(C)=O)[C@H]1CS[C@@H](CCCCC(=O)O)C1.
What is the InChIKey of 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid?
The InChIKey is PVYHFDJQAMVUDF-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-9(17)15-14(21)16(10(2)18)11-7-12(22-8-11)5-3-4-6-13(19)20/h11-12H,3-8H2,1-2H3,(H,19,20)(H,15,17,21)/t11-,12+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid?
5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid has a molecular weight of 330.41 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid is sourced from PubChem (CID 157038077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).