5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid

C12H21NO3S — CID 90446603

IUPAC5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid
SMILESCC(=O)NC1C(C)CSC1CCCCC(=O)O
InChIInChI=1S/C12H21NO3S/c1-8-7-17-10(12(8)13-9(2)14)5-3-4-6-11(15)16/h8,10,12H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJYZKAYSJKAPCSL-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.89
Rot. Bonds6

About 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid

5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid (PubChem CID 90446603) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid
PubChem CID90446603
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid
SMILESCC(=O)NC1C(C)CSC1CCCCC(=O)O
InChIInChI=1S/C12H21NO3S/c1-8-7-17-10(12(8)13-9(2)14)5-3-4-6-11(15)16/h8,10,12H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJYZKAYSJKAPCSL-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.89
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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Related Compounds

5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid
CID 118288095
5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
CID 11891190
5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
CID 10104842
5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
CID 78321503
5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid
CID 26434661
5-[(2S,3S,4R)-3-amino-4-formamidothiolan-2-yl]pentanoic acid
CID 88940226
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-methylprop-2-enamide
CID 87539040
hexanedioic acid;propan-2-one
CID 158520683
5-(1,3,5-trithian-2-yl)pentanoic acid
CID 131698885
5-[3-[carbamoyl(methyl)amino]thiolan-2-yl]pentanoic acid
CID 142891597
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid?
The IUPAC name of 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid (CID 90446603) is 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid.
What is the SMILES notation for 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid?
The canonical SMILES for 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid is CC(=O)NC1C(C)CSC1CCCCC(=O)O.
What is the InChIKey of 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid?
The InChIKey is JYZKAYSJKAPCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-8-7-17-10(12(8)13-9(2)14)5-3-4-6-11(15)16/h8,10,12H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid?
5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid is sourced from PubChem (CID 90446603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).