(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid

C20H28N2O5S — CID 24738018

IUPAC(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)N[C@@H](CCSC)C(=O)O)CCCCC2)cc1
InChIInChI=1S/C20H28N2O5S/c1-27-15-8-6-14(7-9-15)17(23)22-20(11-4-3-5-12-20)19(26)21-16(18(24)25)10-13-28-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyDMLMYFZNFCRKNN-INIZCTEOSA-N
MW408.52 g/mol
LogP2.45
Rot. Bonds9

About (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 24738018) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID24738018
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)N[C@@H](CCSC)C(=O)O)CCCCC2)cc1
InChIInChI=1S/C20H28N2O5S/c1-27-15-8-6-14(7-9-15)17(23)22-20(11-4-3-5-12-20)19(26)21-16(18(24)25)10-13-28-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyDMLMYFZNFCRKNN-INIZCTEOSA-N
XLogP2.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 7828591
(2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 24737876
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
N-(1-carbamothioylcyclohexyl)-4-methoxybenzamide
CID 61121119
(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid
CID 124752186
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
(2R)-2-[(6-methoxypyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906521
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid (CID 24738018) is (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid is COc1ccc(C(=O)NC2(C(=O)N[C@@H](CCSC)C(=O)O)CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DMLMYFZNFCRKNN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-27-15-8-6-14(7-9-15)17(23)22-20(11-4-3-5-12-20)19(26)21-16(18(24)25)10-13-28-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 408.52 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 24738018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).