5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid

C15H27NO3S — CID 118288095

IUPAC5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid
SMILESCCCC[C@@H]1[C@H](NC(C)=O)CS[C@@H]1CCCCC(=O)O
InChIInChI=1S/C15H27NO3S/c1-3-4-7-12-13(16-11(2)17)10-20-14(12)8-5-6-9-15(18)19/h12-14H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t12-,13-,14-/m1/s1
InChIKeyLVPXEEAQPQILND-MGPQQGTHSA-N
MW301.45 g/mol
LogP3.06
Rot. Bonds9

About 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid

5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid (PubChem CID 118288095) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid
PubChem CID118288095
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid
SMILESCCCC[C@@H]1[C@H](NC(C)=O)CS[C@@H]1CCCCC(=O)O
InChIInChI=1S/C15H27NO3S/c1-3-4-7-12-13(16-11(2)17)10-20-14(12)8-5-6-9-15(18)19/h12-14H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t12-,13-,14-/m1/s1
InChIKeyLVPXEEAQPQILND-MGPQQGTHSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.06
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-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid
CID 90446603
5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
CID 11891190
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
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
hexanoic acid;hydrate
CID 87522641
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497
5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
CID 10104842
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
CID 78321503
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid (CID 118288095) is 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid is CCCC[C@@H]1[C@H](NC(C)=O)CS[C@@H]1CCCCC(=O)O.
What is the InChIKey of 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid?
The InChIKey is LVPXEEAQPQILND-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-3-4-7-12-13(16-11(2)17)10-20-14(12)8-5-6-9-15(18)19/h12-14H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t12-,13-,14-/m1/s1.
What are the key properties of 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid?
5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid has a molecular weight of 301.45 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid is sourced from PubChem (CID 118288095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).