methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate

C24H22N2O8S2 — CID 102415408

IUPACmethyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)c1cccc2c1C(=O)c1c(C(=O)N[C@@H](CS)C(=O)OC)cccc1C2=O
InChIInChI=1S/C24H22N2O8S2/c1-33-23(31)15(9-35)25-21(29)13-7-3-5-11-17(13)20(28)18-12(19(11)27)6-4-8-14(18)22(30)26-16(10-36)24(32)34-2/h3-8,15-16,35-36H,9-10H2,1-2H3,(H,25,29)(H,26,30)/t15-,16-/m0/s1
InChIKeyIVGDWEYRFMWHNT-HOTGVXAUSA-N
MW530.58 g/mol
LogP0.86
Rot. Bonds8

About methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate

methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 102415408) has the molecular formula C24H22N2O8S2 and a molecular weight of 530.58 g/mol. Its IUPAC name is methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID102415408
Molecular FormulaC24H22N2O8S2
Molecular Weight530.58 g/mol
Exact Mass530.08
IUPAC Namemethyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)c1cccc2c1C(=O)c1c(C(=O)N[C@@H](CS)C(=O)OC)cccc1C2=O
InChIInChI=1S/C24H22N2O8S2/c1-33-23(31)15(9-35)25-21(29)13-7-3-5-11-17(13)20(28)18-12(19(11)27)6-4-8-14(18)22(30)26-16(10-36)24(32)34-2/h3-8,15-16,35-36H,9-10H2,1-2H3,(H,25,29)(H,26,30)/t15-,16-/m0/s1
InChIKeyIVGDWEYRFMWHNT-HOTGVXAUSA-N
XLogP0.86
TPSA144.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate with MolForge

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Related Compounds

methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 177391365
4-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4974681
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
N-methyl-9,10-dioxoanthracene-1-carboxamide
CID 71365214
2-[(9-oxofluorene-4-carbonyl)amino]-3-phenylpropanoic acid
CID 4908821
methyl 8-amino-9,10-dioxoanthracene-1-carboxylate
CID 70123121
methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate
CID 58452015
3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4907234
methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate
CID 70278658
2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
(2S,3R)-3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoate
CID 7618547
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate (CID 102415408) is methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate is COC(=O)[C@H](CS)NC(=O)c1cccc2c1C(=O)c1c(C(=O)N[C@@H](CS)C(=O)OC)cccc1C2=O.
What is the InChIKey of methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is IVGDWEYRFMWHNT-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H22N2O8S2/c1-33-23(31)15(9-35)25-21(29)13-7-3-5-11-17(13)20(28)18-12(19(11)27)6-4-8-14(18)22(30)26-16(10-36)24(32)34-2/h3-8,15-16,35-36H,9-10H2,1-2H3,(H,25,29)(H,26,30)/t15-,16-/m0/s1.
What are the key properties of methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate?
methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 530.58 g/mol, XLogP of 0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 102415408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).