(2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid

C20H25N3O4S — CID 57462449

IUPAC(2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid
SMILESCOc1ccc(-c2nc(N)c(C(=O)N[C@](C)(C(=O)O)C3CCCCC3)s2)cc1
InChIInChI=1S/C20H25N3O4S/c1-20(19(25)26,13-6-4-3-5-7-13)23-17(24)15-16(21)22-18(28-15)12-8-10-14(27-2)11-9-12/h8-11,13H,3-7,21H2,1-2H3,(H,23,24)(H,25,26)/t20-/m0/s1
InChIKeyKUZVMXBIDPXKPG-FQEVSTJZSA-N
MW403.50 g/mol
LogP3.55
Rot. Bonds6

About (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid

(2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid (PubChem CID 57462449) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid
PubChem CID57462449
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid
SMILESCOc1ccc(-c2nc(N)c(C(=O)N[C@](C)(C(=O)O)C3CCCCC3)s2)cc1
InChIInChI=1S/C20H25N3O4S/c1-20(19(25)26,13-6-4-3-5-7-13)23-17(24)15-16(21)22-18(28-15)12-8-10-14(27-2)11-9-12/h8-11,13H,3-7,21H2,1-2H3,(H,23,24)(H,25,26)/t20-/m0/s1
InChIKeyKUZVMXBIDPXKPG-FQEVSTJZSA-N
XLogP3.55
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid with MolForge

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Related Compounds

5-amino-N-cyclohexyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 141145815
(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid
CID 57423524
(2S)-2-[[5-amino-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
CID 69349381
2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427094
4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98019165
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 42737473
2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983435
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824834
2-(4-methoxyphenyl)-4-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1,3-thiazole-5-carboxamide
CID 30902423
5-bromo-2-(4-methoxyphenyl)-1,3-thiazol-4-amine
CID 116864276
2-(4-methoxyphenyl)-4-methyl-N-phenylmethoxy-1,3-thiazole-5-carboxamide
CID 18139180
N-tert-butyl-5-(tert-butylamino)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 177473775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid (CID 57462449) is (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid is COc1ccc(-c2nc(N)c(C(=O)N[C@](C)(C(=O)O)C3CCCCC3)s2)cc1.
What is the InChIKey of (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid?
The InChIKey is KUZVMXBIDPXKPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(19(25)26,13-6-4-3-5-7-13)23-17(24)15-16(21)22-18(28-15)12-8-10-14(27-2)11-9-12/h8-11,13H,3-7,21H2,1-2H3,(H,23,24)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid?
(2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid has a molecular weight of 403.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid is sourced from PubChem (CID 57462449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).