2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene

C27H29ClN2O4S — CID 143161947

IUPAC2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene
SMILESCCCN(C(=O)NCC(=O)O)C(=O)c1ccc(-c2ccccc2Cl)cc1.CSCc1ccccc1
InChIInChI=1S/C19H19ClN2O4.C8H10S/c1-2-11-22(19(26)21-12-17(23)24)18(25)14-9-7-13(8-10-14)15-5-3-4-6-16(15)20;1-9-7-8-5-3-2-4-6-8/h3-10H,2,11-12H2,1H3,(H,21,26)(H,23,24);2-6H,7H2,1H3
InChIKeyWUVGQLPYTODHSQ-UHFFFAOYSA-N
MW513.06 g/mol
LogP6.20
Rot. Bonds8

About 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene

2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene (PubChem CID 143161947) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene.

Molecular Properties

Compound Name2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene
PubChem CID143161947
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene
SMILESCCCN(C(=O)NCC(=O)O)C(=O)c1ccc(-c2ccccc2Cl)cc1.CSCc1ccccc1
InChIInChI=1S/C19H19ClN2O4.C8H10S/c1-2-11-22(19(26)21-12-17(23)24)18(25)14-9-7-13(8-10-14)15-5-3-4-6-16(15)20;1-9-7-8-5-3-2-4-6-8/h3-10H,2,11-12H2,1H3,(H,21,26)(H,23,24);2-6H,7H2,1H3
InChIKeyWUVGQLPYTODHSQ-UHFFFAOYSA-N
XLogP6.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid
CID 134267951
(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid
CID 143161967
(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746292
(2R)-3-benzylsulfanyl-2-[[[4-(4-methoxyphenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968267
N-(2-hydroxyethyl)-4-(methylsulfanylmethyl)-N-propylbenzamide
CID 60656648
2-[[benzyl(pentyl)carbamoyl]amino]acetic acid
CID 70441420
N-benzyl-4-(methylsulfanylmethyl)benzamide
CID 2542193
acetic acid;1,2-dichloro-3-phenylbenzene;propanoic acid
CID 174506866
2-[2-chloro-4-(2-chlorophenyl)phenyl]acetic acid
CID 176516186
N-butanoyl-N-propylbenzamide
CID 70941556
N-(benzenecarbonothioyl)-N-propylbenzamide
CID 71326670

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene?
The IUPAC name of 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene (CID 143161947) is 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene.
What is the SMILES notation for 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene?
The canonical SMILES for 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene is CCCN(C(=O)NCC(=O)O)C(=O)c1ccc(-c2ccccc2Cl)cc1.CSCc1ccccc1.
What is the InChIKey of 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene?
The InChIKey is WUVGQLPYTODHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4.C8H10S/c1-2-11-22(19(26)21-12-17(23)24)18(25)14-9-7-13(8-10-14)15-5-3-4-6-16(15)20;1-9-7-8-5-3-2-4-6-8/h3-10H,2,11-12H2,1H3,(H,21,26)(H,23,24);2-6H,7H2,1H3.
What are the key properties of 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene?
2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene has a molecular weight of 513.06 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid;methylsulfanylmethylbenzene is sourced from PubChem (CID 143161947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).