(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid

C35H29FN2O4S — CID 24967196

IUPAC(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)NC(=O)N(Cc1cccc2ccccc12)C(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C35H29FN2O4S/c36-30-18-16-25(17-19-30)27-12-7-13-28(20-27)33(39)38(21-29-14-6-11-26-10-4-5-15-31(26)29)35(42)37-32(34(40)41)23-43-22-24-8-2-1-3-9-24/h1-20,32H,21-23H2,(H,37,42)(H,40,41)/t32-/m0/s1
InChIKeyDCQDIWTWAWXKAE-YTTGMZPUSA-N
MW592.69 g/mol
LogP7.38
Rot. Bonds10

About (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 24967196) has the molecular formula C35H29FN2O4S and a molecular weight of 592.69 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID24967196
Molecular FormulaC35H29FN2O4S
Molecular Weight592.69 g/mol
Exact Mass592.18
IUPAC Name(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)NC(=O)N(Cc1cccc2ccccc12)C(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C35H29FN2O4S/c36-30-18-16-25(17-19-30)27-12-7-13-28(20-27)33(39)38(21-29-14-6-11-26-10-4-5-15-31(26)29)35(42)37-32(34(40)41)23-43-22-24-8-2-1-3-9-24/h1-20,32H,21-23H2,(H,37,42)(H,40,41)/t32-/m0/s1
InChIKeyDCQDIWTWAWXKAE-YTTGMZPUSA-N
XLogP7.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid with MolForge

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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-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746212
(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 24968270
(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
(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 90860279
(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
N-[[(2R)-3-benzylsulfanyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]-3-phenyl-N-propylbenzamide
CID 59746319
N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide
CID 59746311
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 56609958
(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
CID 123826533
(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
CID 123200632

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid (CID 24967196) is (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid is O=C(O)[C@H](CSCc1ccccc1)NC(=O)N(Cc1cccc2ccccc12)C(=O)c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is DCQDIWTWAWXKAE-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H29FN2O4S/c36-30-18-16-25(17-19-30)27-12-7-13-28(20-27)33(39)38(21-29-14-6-11-26-10-4-5-15-31(26)29)35(42)37-32(34(40)41)23-43-22-24-8-2-1-3-9-24/h1-20,32H,21-23H2,(H,37,42)(H,40,41)/t32-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 592.69 g/mol, XLogP of 7.38, 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-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 24967196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).