naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate

C21H21NO2S — CID 87372289

IUPACnaphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
SMILESCc1ccc(N[C@@H](CCS)C(=O)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C21H21NO2S/c1-15-9-11-17(12-10-15)22-19(13-14-25)21(23)24-20-8-4-6-16-5-2-3-7-18(16)20/h2-12,19,22,25H,13-14H2,1H3/t19-/m0/s1
InChIKeyZSFQBLAIOLRLEH-IBGZPJMESA-N
MW351.47 g/mol
LogP4.85
Rot. Bonds6

About naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate

naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate (PubChem CID 87372289) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate.

Molecular Properties

Compound Namenaphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
PubChem CID87372289
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Namenaphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
SMILESCc1ccc(N[C@@H](CCS)C(=O)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C21H21NO2S/c1-15-9-11-17(12-10-15)22-19(13-14-25)21(23)24-20-8-4-6-16-5-2-3-7-18(16)20/h2-12,19,22,25H,13-14H2,1H3/t19-/m0/s1
InChIKeyZSFQBLAIOLRLEH-IBGZPJMESA-N
XLogP4.85
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87373079
2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87372480
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate
CID 139753335
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
naphthalen-1-yl N-methylcarbamate
CID 23447097
naphthalen-1-yl 2-methoxyacetate
CID 19894343
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
naphthalen-1-yl 2-chloroacetate
CID 588968
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
magnesium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173327127

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
The IUPAC name of naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate (CID 87372289) is naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate.
What is the SMILES notation for naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
The canonical SMILES for naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate is Cc1ccc(N[C@@H](CCS)C(=O)Oc2cccc3ccccc23)cc1.
What is the InChIKey of naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
The InChIKey is ZSFQBLAIOLRLEH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO2S/c1-15-9-11-17(12-10-15)22-19(13-14-25)21(23)24-20-8-4-6-16-5-2-3-7-18(16)20/h2-12,19,22,25H,13-14H2,1H3/t19-/m0/s1.
What are the key properties of naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate has a molecular weight of 351.47 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate is sourced from PubChem (CID 87372289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).