methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate

C31H27Cl2NO4S — CID 56991986

IUPACmethyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)c1cccc(-c2ccc(C)cc2)c1S
InChIInChI=1S/C31H27Cl2NO4S/c1-19-9-13-21(14-10-19)23-5-3-6-24(29(23)39)30(35)34-28(31(36)37-2)17-20-11-15-22(16-12-20)38-18-25-26(32)7-4-8-27(25)33/h3-16,28,39H,17-18H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyCVUCIPZJVGWELU-NDEPHWFRSA-N
MW580.53 g/mol
LogP7.35
Rot. Bonds9

About methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate

methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate (PubChem CID 56991986) has the molecular formula C31H27Cl2NO4S and a molecular weight of 580.53 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate
PubChem CID56991986
Molecular FormulaC31H27Cl2NO4S
Molecular Weight580.53 g/mol
Exact Mass579.10
IUPAC Namemethyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)c1cccc(-c2ccc(C)cc2)c1S
InChIInChI=1S/C31H27Cl2NO4S/c1-19-9-13-21(14-10-19)23-5-3-6-24(29(23)39)30(35)34-28(31(36)37-2)17-20-11-15-22(16-12-20)38-18-25-26(32)7-4-8-27(25)33/h3-16,28,39H,17-18H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyCVUCIPZJVGWELU-NDEPHWFRSA-N
XLogP7.35
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624506
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 23440134
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 59079951
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate
CID 68900930
methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
CID 68866789
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
CID 70021605
methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate
CID 70278658
(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate (CID 56991986) is methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)c1cccc(-c2ccc(C)cc2)c1S.
What is the InChIKey of methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate?
The InChIKey is CVUCIPZJVGWELU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H27Cl2NO4S/c1-19-9-13-21(14-10-19)23-5-3-6-24(29(23)39)30(35)34-28(31(36)37-2)17-20-11-15-22(16-12-20)38-18-25-26(32)7-4-8-27(25)33/h3-16,28,39H,17-18H2,1-2H3,(H,34,35)/t28-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate?
methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate has a molecular weight of 580.53 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate is sourced from PubChem (CID 56991986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).