(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

C29H30N2O4S — CID 90860279

IUPAC(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(C=Cc2ccccc2)c1
InChIInChI=1S/C29H30N2O4S/c1-2-18-31(29(35)30-26(28(33)34)21-36-20-24-12-7-4-8-13-24)27(32)25-15-9-14-23(19-25)17-16-22-10-5-3-6-11-22/h3-17,19,26H,2,18,20-21H2,1H3,(H,30,35)(H,33,34)/t26-/m0/s1
InChIKeyDOXVPTYVEFCJNJ-SANMLTNESA-N
MW502.64 g/mol
LogP5.81
Rot. Bonds11

About (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (PubChem CID 90860279) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
PubChem CID90860279
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(C=Cc2ccccc2)c1
InChIInChI=1S/C29H30N2O4S/c1-2-18-31(29(35)30-26(28(33)34)21-36-20-24-12-7-4-8-13-24)27(32)25-15-9-14-23(19-25)17-16-22-10-5-3-6-11-22/h3-17,19,26H,2,18,20-21H2,1H3,(H,30,35)(H,33,34)/t26-/m0/s1
InChIKeyDOXVPTYVEFCJNJ-SANMLTNESA-N
XLogP5.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746292
(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
(2R)-3-benzylsulfanyl-2-[[[3-(carboxymethyl)-5-phenylbenzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746246
(2R)-3-benzylsulfanyl-2-[[[4-(4-methoxyphenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968267
N-[[(2R)-3-benzylsulfanyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]-3-phenyl-N-propylbenzamide
CID 59746319
(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)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746212
(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746208
(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 59746219
(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
(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
CID 24967196

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (CID 90860279) is (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(C=Cc2ccccc2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The InChIKey is DOXVPTYVEFCJNJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-2-18-31(29(35)30-26(28(33)34)21-36-20-24-12-7-4-8-13-24)27(32)25-15-9-14-23(19-25)17-16-22-10-5-3-6-11-22/h3-17,19,26H,2,18,20-21H2,1H3,(H,30,35)(H,33,34)/t26-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid has a molecular weight of 502.64 g/mol, XLogP of 5.81, 11 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-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 90860279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).