methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate

C17H20N2O2S2 — CID 10665426

IUPACmethyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=S)c1cccc2c(N)cccc12
InChIInChI=1S/C17H20N2O2S2/c1-21-17(20)15(9-10-23-2)19-16(22)13-7-3-6-12-11(13)5-4-8-14(12)18/h3-8,15H,9-10,18H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyOHIUUYKHHMLLBN-HNNXBMFYSA-N
MW348.49 g/mol
LogP2.98
Rot. Bonds6

About methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate (PubChem CID 10665426) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate
PubChem CID10665426
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Namemethyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=S)c1cccc2c(N)cccc12
InChIInChI=1S/C17H20N2O2S2/c1-21-17(20)15(9-10-23-2)19-16(22)13-7-3-6-12-11(13)5-4-8-14(12)18/h3-8,15H,9-10,18H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyOHIUUYKHHMLLBN-HNNXBMFYSA-N
XLogP2.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 161295133
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate
CID 165351240
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18666765
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 4662925
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl (2R)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 90972320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate (CID 10665426) is methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=S)c1cccc2c(N)cccc12.
What is the InChIKey of methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is OHIUUYKHHMLLBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-21-17(20)15(9-10-23-2)19-16(22)13-7-3-6-12-11(13)5-4-8-14(12)18/h3-8,15H,9-10,18H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 348.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10665426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).