5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid

C16H21NO4S — CID 26434661

IUPAC5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C16H21NO4S/c18-14(19)9-5-4-8-13-15(20)12(10-22-13)17-16(21)11-6-2-1-3-7-11/h1-3,6-7,12-13,15,20H,4-5,8-10H2,(H,17,21)(H,18,19)/t12-,13+,15+/m1/s1
InChIKeyNKOOGOGYJCUKMS-IPYPFGDCSA-N
MW323.41 g/mol
LogP1.91
Rot. Bonds7

About 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid

5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid (PubChem CID 26434661) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid
PubChem CID26434661
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C16H21NO4S/c18-14(19)9-5-4-8-13-15(20)12(10-22-13)17-16(21)11-6-2-1-3-7-11/h1-3,6-7,12-13,15,20H,4-5,8-10H2,(H,17,21)(H,18,19)/t12-,13+,15+/m1/s1
InChIKeyNKOOGOGYJCUKMS-IPYPFGDCSA-N
XLogP1.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 26413354
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
CID 7452598
ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 51424328
methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate
CID 124766687
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
N-[(1S,6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]benzamide
CID 44634035
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-(2,4-dihydroxythiolan-3-yl)benzamide
CID 68577502
N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide
CID 137348171
5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
CID 11891190
N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 36691439

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid (CID 26434661) is 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid is O=C(O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid?
The InChIKey is NKOOGOGYJCUKMS-IPYPFGDCSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-14(19)9-5-4-8-13-15(20)12(10-22-13)17-16(21)11-6-2-1-3-7-11/h1-3,6-7,12-13,15,20H,4-5,8-10H2,(H,17,21)(H,18,19)/t12-,13+,15+/m1/s1.
What are the key properties of 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid?
5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid has a molecular weight of 323.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid is sourced from PubChem (CID 26434661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).