methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

C28H30N2O4S — CID 166999075

IUPACmethyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
SMILESC#CCN(c1ccc(N(CC(=O)OC)Sc2ccccc2C)c2ccccc12)[C@@H](C)CC(=O)OC
InChIInChI=1S/C28H30N2O4S/c1-6-17-29(21(3)18-27(31)33-4)24-15-16-25(23-13-9-8-12-22(23)24)30(19-28(32)34-5)35-26-14-10-7-11-20(26)2/h1,7-16,21H,17-19H2,2-5H3/t21-/m0/s1
InChIKeyPQYLKUWNSNVCNT-NRFANRHFSA-N
MW490.63 g/mol
LogP5.23
Rot. Bonds10

About methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (PubChem CID 166999075) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
PubChem CID166999075
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Namemethyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
SMILESC#CCN(c1ccc(N(CC(=O)OC)Sc2ccccc2C)c2ccccc12)[C@@H](C)CC(=O)OC
InChIInChI=1S/C28H30N2O4S/c1-6-17-29(21(3)18-27(31)33-4)24-15-16-25(23-13-9-8-12-22(23)24)30(19-28(32)34-5)35-26-14-10-7-11-20(26)2/h1,7-16,21H,17-19H2,2-5H3/t21-/m0/s1
InChIKeyPQYLKUWNSNVCNT-NRFANRHFSA-N
XLogP5.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 166999243
lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide
CID 167637845
methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241514
methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241949
(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid
CID 150238640
1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene
CID 175024240
methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate
CID 164842852
methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate
CID 164842876
2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid
CID 154653313
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
methyl 2-(N-acetyl-2-methylanilino)acetate
CID 20717630

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
The IUPAC name of methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (CID 166999075) is methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.
What is the SMILES notation for methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
The canonical SMILES for methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is C#CCN(c1ccc(N(CC(=O)OC)Sc2ccccc2C)c2ccccc12)[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
The InChIKey is PQYLKUWNSNVCNT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-6-17-29(21(3)18-27(31)33-4)24-15-16-25(23-13-9-8-12-22(23)24)30(19-28(32)34-5)35-26-14-10-7-11-20(26)2/h1,7-16,21H,17-19H2,2-5H3/t21-/m0/s1.
What are the key properties of methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate has a molecular weight of 490.63 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is sourced from PubChem (CID 166999075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).