(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C29H39N3O6S — CID 59062517

IUPAC(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCS(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H39N3O6S/c1-29(2,3)21-9-13-23(14-10-21)32(28(37)31-22-11-15-24(16-12-22)39(4)38)18-19-5-7-20(8-6-19)26(34)30-17-25(33)27(35)36/h5-8,11-12,15-16,21,23,25,33H,9-10,13-14,17-18H2,1-4H3,(H,30,34)(H,31,37)(H,35,36)/t21?,23?,25-,39?/m1/s1
InChIKeyFMSABPWXDXEEDW-OEPPKFLXSA-N
MW557.71 g/mol
LogP4.24
Rot. Bonds9

About (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062517) has the molecular formula C29H39N3O6S and a molecular weight of 557.71 g/mol. Its IUPAC name is (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID59062517
Molecular FormulaC29H39N3O6S
Molecular Weight557.71 g/mol
Exact Mass557.26
IUPAC Name(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCS(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H39N3O6S/c1-29(2,3)21-9-13-23(14-10-21)32(28(37)31-22-11-15-24(16-12-22)39(4)38)18-19-5-7-20(8-6-19)26(34)30-17-25(33)27(35)36/h5-8,11-12,15-16,21,23,25,33H,9-10,13-14,17-18H2,1-4H3,(H,30,34)(H,31,37)(H,35,36)/t21?,23?,25-,39?/m1/s1
InChIKeyFMSABPWXDXEEDW-OEPPKFLXSA-N
XLogP4.24
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20584971
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062662
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid
CID 68909002
3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid
CID 11950796
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-methylsulfinylbenzamide
CID 51334218
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10121065
(2R)-3-[[4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10372218

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062517) is (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CS(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is FMSABPWXDXEEDW-OEPPKFLXSA-N. The full InChI is InChI=1S/C29H39N3O6S/c1-29(2,3)21-9-13-23(14-10-21)32(28(37)31-22-11-15-24(16-12-22)39(4)38)18-19-5-7-20(8-6-19)26(34)30-17-25(33)27(35)36/h5-8,11-12,15-16,21,23,25,33H,9-10,13-14,17-18H2,1-4H3,(H,30,34)(H,31,37)(H,35,36)/t21?,23?,25-,39?/m1/s1.
What are the key properties of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 557.71 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).