(4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid

C20H25NO3S — CID 67925611

IUPAC(4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)[C@H](N)C(=O)c1ccc(CCCc2ccccc2)s1
InChIInChI=1S/C20H25NO3S/c1-20(2,13-17(22)23)19(21)18(24)16-12-11-15(25-16)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-12,19H,6,9-10,13,21H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeySXLXPIYNKQOSTL-LJQANCHMSA-N
MW359.49 g/mol
LogP3.93
Rot. Bonds9

About (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid

(4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid (PubChem CID 67925611) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid
PubChem CID67925611
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)[C@H](N)C(=O)c1ccc(CCCc2ccccc2)s1
InChIInChI=1S/C20H25NO3S/c1-20(2,13-17(22)23)19(21)18(24)16-12-11-15(25-16)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-12,19H,6,9-10,13,21H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeySXLXPIYNKQOSTL-LJQANCHMSA-N
XLogP3.93
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
CID 15667459
2-(3,3-dimethylbutyl)-5-(3-phenylpropyl)thiophene
CID 88505006
7-[5-(3-phenylpropyl)thiophen-2-yl]heptanamide
CID 15667483
(2R)-1-amino-2-methyl-4-[5-(5-phenylpentyl)thiophen-2-yl]butan-1-ol;oxalic acid
CID 20721232
5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid
CID 67764114
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907
3,3-dimethyl-5-[5-(3-phenylpropyl)thiophen-2-yl]-1-piperidin-1-ylpentan-1-one
CID 10715845
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
1-(5-butylthiophen-2-yl)-2,2-difluoroethanone
CID 164895301
bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate
CID 69337661
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid?
The IUPAC name of (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid (CID 67925611) is (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid?
The canonical SMILES for (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid is CC(C)(CC(=O)O)[C@H](N)C(=O)c1ccc(CCCc2ccccc2)s1.
What is the InChIKey of (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid?
The InChIKey is SXLXPIYNKQOSTL-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-20(2,13-17(22)23)19(21)18(24)16-12-11-15(25-16)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-12,19H,6,9-10,13,21H2,1-2H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid?
(4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid has a molecular weight of 359.49 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid is sourced from PubChem (CID 67925611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).