2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid

C22H22N2O4S — CID 67505890

IUPAC2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
SMILESCC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(=O)s1)C(=O)O
InChIInChI=1S/C22H22N2O4S/c1-14(21(26)27)11-18(24-20(25)19-13-23-22(28)29-19)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13-14,18H,11-12H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyUANSIQCPMPEBTF-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.56
Rot. Bonds8

About 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid

2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 67505890) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
PubChem CID67505890
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
SMILESCC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(=O)s1)C(=O)O
InChIInChI=1S/C22H22N2O4S/c1-14(21(26)27)11-18(24-20(25)19-13-23-22(28)29-19)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13-14,18H,11-12H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyUANSIQCPMPEBTF-UHFFFAOYSA-N
XLogP3.56
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 59608190
(2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 59608337
(2R,4S)-4-(1H-imidazole-2-carbonylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608323
(2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 135973209
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 122420570
(2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608241
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
CID 59608109
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
4-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59608318
ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3-oxazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 59608259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid (CID 67505890) is 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid is CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(=O)s1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is UANSIQCPMPEBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14(21(26)27)11-18(24-20(25)19-13-23-22(28)29-19)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13-14,18H,11-12H2,1H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid?
2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 410.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 67505890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).