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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Related Compounds

7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
CID 67317839
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
7-[(2R)-2-(methoxymethyl)-4-oxoazetidin-1-yl]heptanoic acid
CID 58014306
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
5-(1-thiophen-2-ylpropan-2-ylamino)pentanoic acid
CID 103251821
2-[2-(3-hydroxy-4-thiophen-2-ylbut-1-enyl)cyclopentyl]acetic acid
CID 57210171
5-methylsulfonyl-1-thiophen-2-ylpentan-2-ol
CID 63192447
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
5-(2-thiophen-2-ylethylamino)pentanoic acid
CID 103235534
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767

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).