2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid

C27H39NO4S — CID 10344800

IUPAC2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(C(=O)NCC(=O)O)c(C)c1)c1cc(C)c(CCC(O)C(C)(C)C)s1
InChIInChI=1S/C27H39NO4S/c1-8-27(9-2,19-10-11-20(17(3)14-19)25(32)28-16-24(30)31)23-15-18(4)21(33-23)12-13-22(29)26(5,6)7/h10-11,14-15,22,29H,8-9,12-13,16H2,1-7H3,(H,28,32)(H,30,31)
InChIKeyQULVYFAIZAEDBB-UHFFFAOYSA-N
MW473.68 g/mol
LogP5.63
Rot. Bonds10

About 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid

2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid (PubChem CID 10344800) has the molecular formula C27H39NO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
PubChem CID10344800
Molecular FormulaC27H39NO4S
Molecular Weight473.68 g/mol
Exact Mass473.26
IUPAC Name2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(C(=O)NCC(=O)O)c(C)c1)c1cc(C)c(CCC(O)C(C)(C)C)s1
InChIInChI=1S/C27H39NO4S/c1-8-27(9-2,19-10-11-20(17(3)14-19)25(32)28-16-24(30)31)23-15-18(4)21(33-23)12-13-22(29)26(5,6)7/h10-11,14-15,22,29H,8-9,12-13,16H2,1-7H3,(H,28,32)(H,30,31)
InChIKeyQULVYFAIZAEDBB-UHFFFAOYSA-N
XLogP5.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-[2-methyl-4-[3-[4-methyl-5-(methylsulfonylmethyl)thiophen-2-yl]pentan-3-yl]phenoxy]butan-2-one;5-[3-[3-ethyl-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]thiophene-2-carboxylic acid;5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-[(2R)-3-oxobutan-2-yl]thiophene-2-carboxamide;5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylic acid;5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid;2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 159681663
methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate
CID 10321257
2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid
CID 10365302
2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 11408642
[(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium
CID 143055090
2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide
CID 10025564
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate
CID 159012145
2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 11294162
2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid
CID 73352548
2-[(2,5-dimethylthiophene-3-carbonyl)amino]acetic acid
CID 43354495
4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide
CID 142901597
ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate
CID 142836741

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid (CID 10344800) is 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid is CCC(CC)(c1ccc(C(=O)NCC(=O)O)c(C)c1)c1cc(C)c(CCC(O)C(C)(C)C)s1.
What is the InChIKey of 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
The InChIKey is QULVYFAIZAEDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4S/c1-8-27(9-2,19-10-11-20(17(3)14-19)25(32)28-16-24(30)31)23-15-18(4)21(33-23)12-13-22(29)26(5,6)7/h10-11,14-15,22,29H,8-9,12-13,16H2,1-7H3,(H,28,32)(H,30,31).
What are the key properties of 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid has a molecular weight of 473.68 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 10344800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).