ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C22H25NO4S — CID 86756645

IUPACethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccc(C=O)cc1-c1ccccc1C
InChIInChI=1S/C22H25NO4S/c1-4-27-22(26)20(11-12-28-3)23-21(25)18-10-9-16(14-24)13-19(18)17-8-6-5-7-15(17)2/h5-10,13-14,20H,4,11-12H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeySUJFGRLMZXEZSO-FQEVSTJZSA-N
MW399.51 g/mol
LogP3.89
Rot. Bonds9

About ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 86756645) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID86756645
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccc(C=O)cc1-c1ccccc1C
InChIInChI=1S/C22H25NO4S/c1-4-27-22(26)20(11-12-28-3)23-21(25)18-10-9-16(14-24)13-19(18)17-8-6-5-7-15(17)2/h5-10,13-14,20H,4,11-12H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeySUJFGRLMZXEZSO-FQEVSTJZSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393
ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 11431591
ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10815574
methyl (2S)-2-[[4-[2-(butylamino)-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91196680
2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648697
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
(2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953495

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 86756645) is ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)c1ccc(C=O)cc1-c1ccccc1C.
What is the InChIKey of ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is SUJFGRLMZXEZSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-27-22(26)20(11-12-28-3)23-21(25)18-10-9-16(14-24)13-19(18)17-8-6-5-7-15(17)2/h5-10,13-14,20H,4,11-12H2,1-3H3,(H,23,25)/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 399.51 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 86756645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).