4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

C27H38N2O6S — CID 142813638

IUPAC4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
SMILESCC(=O)OC(CC(C(C)C)C(C)C)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C(=O)O)cs1
InChIInChI=1S/C27H38N2O6S/c1-15(2)22(16(3)4)13-24(35-18(6)30)26-29-23(14-36-26)25(32)28-20(11-17(5)27(33)34)12-19-7-9-21(31)10-8-19/h7-10,14-17,20,22,24,31H,11-13H2,1-6H3,(H,28,32)(H,33,34)
InChIKeyXFDZPJGIKQDYPN-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.22
Rot. Bonds13

About 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (PubChem CID 142813638) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
PubChem CID142813638
Molecular FormulaC27H38N2O6S
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC Name4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
SMILESCC(=O)OC(CC(C(C)C)C(C)C)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C(=O)O)cs1
InChIInChI=1S/C27H38N2O6S/c1-15(2)22(16(3)4)13-24(35-18(6)30)26-29-23(14-36-26)25(32)28-20(11-17(5)27(33)34)12-19-7-9-21(31)10-8-19/h7-10,14-17,20,22,24,31H,11-13H2,1-6H3,(H,28,32)(H,33,34)
InChIKeyXFDZPJGIKQDYPN-UHFFFAOYSA-N
XLogP5.22
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134494152
(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118447359
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 59497227
CID 160511843
CID 160511843
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 156516113
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473
methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 162451851
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 67618335
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 90382145
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride
CID 165175467
4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid
CID 168969116

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?
The IUPAC name of 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (CID 142813638) is 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?
The canonical SMILES for 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is CC(=O)OC(CC(C(C)C)C(C)C)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C(=O)O)cs1.
What is the InChIKey of 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?
The InChIKey is XFDZPJGIKQDYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-15(2)22(16(3)4)13-24(35-18(6)30)26-29-23(14-36-26)25(32)28-20(11-17(5)27(33)34)12-19-7-9-21(31)10-8-19/h7-10,14-17,20,22,24,31H,11-13H2,1-6H3,(H,28,32)(H,33,34).
What are the key properties of 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?
4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid has a molecular weight of 518.68 g/mol, XLogP of 5.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 142813638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).