methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate

C22H28N2O5S — CID 18666765

IUPACmethyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C22H28N2O5S/c1-22(2,3)29-21(27)24-17-11-10-16(14-8-6-7-9-15(14)17)19(25)23-18(12-13-30-5)20(26)28-4/h6-11,18H,12-13H2,1-5H3,(H,23,25)(H,24,27)/t18-/m0/s1
InChIKeyZFSVNPYVCGOLHG-SFHVURJKSA-N
MW432.54 g/mol
LogP4.21
Rot. Bonds7

About methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 18666765) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID18666765
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namemethyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C22H28N2O5S/c1-22(2,3)29-21(27)24-17-11-10-16(14-8-6-7-9-15(14)17)19(25)23-18(12-13-30-5)20(26)28-4/h6-11,18H,12-13H2,1-5H3,(H,23,25)(H,24,27)/t18-/m0/s1
InChIKeyZFSVNPYVCGOLHG-SFHVURJKSA-N
XLogP4.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

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 (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
(2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 178029879
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
CID 20648544

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate (CID 18666765) is methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is ZFSVNPYVCGOLHG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-22(2,3)29-21(27)24-17-11-10-16(14-8-6-7-9-15(14)17)19(25)23-18(12-13-30-5)20(26)28-4/h6-11,18H,12-13H2,1-5H3,(H,23,25)(H,24,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 432.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 18666765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).