(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

C27H26Cl2N2O4S — CID 59746292

IUPAC(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C27H26Cl2N2O4S/c1-2-13-31(27(35)30-24(26(33)34)17-36-16-18-7-4-3-5-8-18)25(32)21-10-6-9-19(14-21)20-11-12-22(28)23(29)15-20/h3-12,14-15,24H,2,13,16-17H2,1H3,(H,30,35)(H,33,34)/t24-/m0/s1
InChIKeyQMOBSRQMXZNEFX-DEOSSOPVSA-N
MW545.49 g/mol
LogP6.61
Rot. Bonds10

About (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (PubChem CID 59746292) has the molecular formula C27H26Cl2N2O4S and a molecular weight of 545.49 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
PubChem CID59746292
Molecular FormulaC27H26Cl2N2O4S
Molecular Weight545.49 g/mol
Exact Mass544.10
IUPAC Name(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C27H26Cl2N2O4S/c1-2-13-31(27(35)30-24(26(33)34)17-36-16-18-7-4-3-5-8-18)25(32)21-10-6-9-19(14-21)20-11-12-22(28)23(29)15-20/h3-12,14-15,24H,2,13,16-17H2,1H3,(H,30,35)(H,33,34)/t24-/m0/s1
InChIKeyQMOBSRQMXZNEFX-DEOSSOPVSA-N
XLogP6.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 90860279
(2R)-3-benzylsulfanyl-2-[[[3-(carboxymethyl)-5-phenylbenzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746246
N-[[(2R)-3-benzylsulfanyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]-3-phenyl-N-propylbenzamide
CID 59746319
(2R)-3-benzylsulfanyl-2-[[[4-(4-methoxyphenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968267
(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746212
(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
CID 24967196
(2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746197
(2R)-3-(2-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746189
(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
CID 123200632
(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746208
(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid
CID 158220765

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (CID 59746292) is (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The InChIKey is QMOBSRQMXZNEFX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4S/c1-2-13-31(27(35)30-24(26(33)34)17-36-16-18-7-4-3-5-8-18)25(32)21-10-6-9-19(14-21)20-11-12-22(28)23(29)15-20/h3-12,14-15,24H,2,13,16-17H2,1H3,(H,30,35)(H,33,34)/t24-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid has a molecular weight of 545.49 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).