(2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid

C20H25NO3S — CID 163653216

IUPAC(2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid
SMILESC[C@@H](CCC(=O)c1cccc(CCCCCc2cncs2)c1)C(=O)O
InChIInChI=1S/C20H25NO3S/c1-15(20(23)24)10-11-19(22)17-8-5-7-16(12-17)6-3-2-4-9-18-13-21-14-25-18/h5,7-8,12-15H,2-4,6,9-11H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyINZMNXKQYSRQBD-HNNXBMFYSA-N
MW359.49 g/mol
LogP4.78
Rot. Bonds11

About (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid

(2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid (PubChem CID 163653216) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid
PubChem CID163653216
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid
SMILESC[C@@H](CCC(=O)c1cccc(CCCCCc2cncs2)c1)C(=O)O
InChIInChI=1S/C20H25NO3S/c1-15(20(23)24)10-11-19(22)17-8-5-7-16(12-17)6-3-2-4-9-18-13-21-14-25-18/h5,7-8,12-15H,2-4,6,9-11H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyINZMNXKQYSRQBD-HNNXBMFYSA-N
XLogP4.78
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
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 (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid?
The IUPAC name of (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid (CID 163653216) is (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid.
What is the SMILES notation for (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid?
The canonical SMILES for (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid is C[C@@H](CCC(=O)c1cccc(CCCCCc2cncs2)c1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid?
The InChIKey is INZMNXKQYSRQBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-15(20(23)24)10-11-19(22)17-8-5-7-16(12-17)6-3-2-4-9-18-13-21-14-25-18/h5,7-8,12-15H,2-4,6,9-11H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid?
(2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid has a molecular weight of 359.49 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-5-oxo-5-[3-[5-(1,3-thiazol-5-yl)pentyl]phenyl]pentanoic acid is sourced from PubChem (CID 163653216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).