2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid

C20H22N2O4S — CID 120549325

IUPAC2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCNC(=O)c1ccc(CNC(=O)c2ccccc2SC(C)C(=O)O)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-21-18(23)15-10-8-14(9-11-15)12-22-19(24)16-6-4-5-7-17(16)27-13(2)20(25)26/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyROZFKSVSVVAIMS-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.93
Rot. Bonds8

About 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 120549325) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID120549325
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCNC(=O)c1ccc(CNC(=O)c2ccccc2SC(C)C(=O)O)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-21-18(23)15-10-8-14(9-11-15)12-22-19(24)16-6-4-5-7-17(16)27-13(2)20(25)26/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyROZFKSVSVVAIMS-UHFFFAOYSA-N
XLogP2.93
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 51121031
2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120550605
2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180502
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 43089209
2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509
2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183491
N-benzyl-2-methylsulfanylbenzamide
CID 966900
2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119186969
2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119182076
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 100615537
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119184470

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 120549325) is 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid is CCNC(=O)c1ccc(CNC(=O)c2ccccc2SC(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is ROZFKSVSVVAIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-21-18(23)15-10-8-14(9-11-15)12-22-19(24)16-6-4-5-7-17(16)27-13(2)20(25)26/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 386.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120549325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).