2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate

C19H23NO2S — CID 87372480

IUPAC2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
SMILESCc1ccc(N[C@@H](CCS)C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C19H23NO2S/c1-15-7-9-17(10-8-15)20-18(12-14-23)19(21)22-13-11-16-5-3-2-4-6-16/h2-10,18,20,23H,11-14H2,1H3/t18-/m0/s1
InChIKeyQDCVLRLLPPBFMM-SFHVURJKSA-N
MW329.47 g/mol
LogP3.88
Rot. Bonds8

About 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate

2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate (PubChem CID 87372480) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate.

Molecular Properties

Compound Name2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
PubChem CID87372480
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
SMILESCc1ccc(N[C@@H](CCS)C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C19H23NO2S/c1-15-7-9-17(10-8-15)20-18(12-14-23)19(21)22-13-11-16-5-3-2-4-6-16/h2-10,18,20,23H,11-14H2,1H3/t18-/m0/s1
InChIKeyQDCVLRLLPPBFMM-SFHVURJKSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87373079
O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate
CID 44593382
bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde
CID 139503130
methyl 2-(4-fluoroanilino)-4-phenylbutanoate
CID 62881970
2-(4-methylanilino)-N-(4-phenylbutan-2-yl)propanamide
CID 47005814
methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
CID 11301080
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
CID 154324470
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
The IUPAC name of 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate (CID 87372480) is 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate.
What is the SMILES notation for 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
The canonical SMILES for 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate is Cc1ccc(N[C@@H](CCS)C(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
The InChIKey is QDCVLRLLPPBFMM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-15-7-9-17(10-8-15)20-18(12-14-23)19(21)22-13-11-16-5-3-2-4-6-16/h2-10,18,20,23H,11-14H2,1H3/t18-/m0/s1.
What are the key properties of 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate has a molecular weight of 329.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate is sourced from PubChem (CID 87372480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).