7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid

C19H29NO4S — CID 58751504

IUPAC7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)C[C@@H]1CCCC(O)Cc1cccs1
InChIInChI=1S/C19H29NO4S/c21-16(14-17-9-6-12-25-17)8-5-7-15-13-18(22)20(15)11-4-2-1-3-10-19(23)24/h6,9,12,15-16,21H,1-5,7-8,10-11,13-14H2,(H,23,24)/t15-,16?/m0/s1
InChIKeyMUMQTVXKMWXTBX-VYRBHSGPSA-N
MW367.51 g/mol
LogP3.46
Rot. Bonds13

About 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid

7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid (PubChem CID 58751504) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid
PubChem CID58751504
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)C[C@@H]1CCCC(O)Cc1cccs1
InChIInChI=1S/C19H29NO4S/c21-16(14-17-9-6-12-25-17)8-5-7-15-13-18(22)20(15)11-4-2-1-3-10-19(23)24/h6,9,12,15-16,21H,1-5,7-8,10-11,13-14H2,(H,23,24)/t15-,16?/m0/s1
InChIKeyMUMQTVXKMWXTBX-VYRBHSGPSA-N
XLogP3.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid (CID 58751504) is 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)C[C@@H]1CCCC(O)Cc1cccs1.
What is the InChIKey of 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid?
The InChIKey is MUMQTVXKMWXTBX-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H29NO4S/c21-16(14-17-9-6-12-25-17)8-5-7-15-13-18(22)20(15)11-4-2-1-3-10-19(23)24/h6,9,12,15-16,21H,1-5,7-8,10-11,13-14H2,(H,23,24)/t15-,16?/m0/s1.
What are the key properties of 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid?
7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid has a molecular weight of 367.51 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid is sourced from PubChem (CID 58751504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).