2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid

C20H22N2O4S — CID 119240599

IUPAC2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(NC(=O)CCNC(=O)Cc2ccccc2)c1
InChIInChI=1S/C20H22N2O4S/c23-18(9-10-21-19(24)12-15-5-2-1-3-6-15)22-17-8-4-7-16(11-17)13-27-14-20(25)26/h1-8,11H,9-10,12-14H2,(H,21,24)(H,22,23)(H,25,26)
InChIKeyZOPHPASTYHZZMV-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.69
Rot. Bonds10

About 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid

2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240599) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240599
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(NC(=O)CCNC(=O)Cc2ccccc2)c1
InChIInChI=1S/C20H22N2O4S/c23-18(9-10-21-19(24)12-15-5-2-1-3-6-15)22-17-8-4-7-16(11-17)13-27-14-20(25)26/h1-8,11H,9-10,12-14H2,(H,21,24)(H,22,23)(H,25,26)
InChIKeyZOPHPASTYHZZMV-UHFFFAOYSA-N
XLogP2.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid
CID 119240584
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55498469
2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240518
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-[3-(morpholine-4-carbonyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55748980
3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid
CID 119177045
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
N-(2,3-dihydro-1H-inden-5-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18135257

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid (CID 119240599) is 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid is O=C(O)CSCc1cccc(NC(=O)CCNC(=O)Cc2ccccc2)c1.
What is the InChIKey of 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is ZOPHPASTYHZZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-18(9-10-21-19(24)12-15-5-2-1-3-6-15)22-17-8-4-7-16(11-17)13-27-14-20(25)26/h1-8,11H,9-10,12-14H2,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 386.47 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).