methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate

C20H22N2O6S2 — CID 58452015

IUPACmethyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)NC(=O)c1ccc2cc(C(=O)NC(CS)C(=O)OC)ccc2c1
InChIInChI=1S/C20H22N2O6S2/c1-27-19(25)15(9-29)21-17(23)13-5-3-12-8-14(6-4-11(12)7-13)18(24)22-16(10-30)20(26)28-2/h3-8,15-16,29-30H,9-10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXBQGADGBFYCVKY-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.24
Rot. Bonds8

About methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate

methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 58452015) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID58452015
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC Namemethyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)NC(=O)c1ccc2cc(C(=O)NC(CS)C(=O)OC)ccc2c1
InChIInChI=1S/C20H22N2O6S2/c1-27-19(25)15(9-29)21-17(23)13-5-3-12-8-14(6-4-11(12)7-13)18(24)22-16(10-30)20(26)28-2/h3-8,15-16,29-30H,9-10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXBQGADGBFYCVKY-UHFFFAOYSA-N
XLogP1.24
TPSA110.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate with MolForge

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Related Compounds

methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoate
CID 55230690
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate (CID 58452015) is methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate is COC(=O)C(CS)NC(=O)c1ccc2cc(C(=O)NC(CS)C(=O)OC)ccc2c1.
What is the InChIKey of methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is XBQGADGBFYCVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-27-19(25)15(9-29)21-17(23)13-5-3-12-8-14(6-4-11(12)7-13)18(24)22-16(10-30)20(26)28-2/h3-8,15-16,29-30H,9-10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate?
methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 450.54 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 58452015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).