2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid

C20H22N2O4S — CID 119224270

IUPAC2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid
SMILESCCSCc1ccc(C(=O)Nc2ccc(CC(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-2-27-13-15-3-7-16(8-4-15)20(26)22-17-9-5-14(6-10-17)11-18(23)21-12-19(24)25/h3-10H,2,11-13H2,1H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyUYAUYNVLBLHPFG-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.94
Rot. Bonds9

About 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid

2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid (PubChem CID 119224270) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid
PubChem CID119224270
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid
SMILESCCSCc1ccc(C(=O)Nc2ccc(CC(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-2-27-13-15-3-7-16(8-4-15)20(26)22-17-9-5-14(6-10-17)11-18(23)21-12-19(24)25/h3-10H,2,11-13H2,1H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyUYAUYNVLBLHPFG-UHFFFAOYSA-N
XLogP2.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 119253809
2-[[2-[4-[(2-methoxyacetyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224391
2-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 45434962
4-(ethylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 55884285
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[2-[4-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224549
2-[[2-[4-[(4-ethylthiadiazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224561
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-[4-(methylsulfanylmethyl)phenyl]benzamide
CID 86883709
2-[[2-[4-[(2-ethyl-2-phenylbutanoyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224590
N-(4-hydroxyphenyl)-4-(methylsulfanylmethyl)benzamide
CID 51193769
2-[[2-[4-[[3-(2-methylpropoxy)benzoyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224311
4-benzamido-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 39683129

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid (CID 119224270) is 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid is CCSCc1ccc(C(=O)Nc2ccc(CC(=O)NCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid?
The InChIKey is UYAUYNVLBLHPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-2-27-13-15-3-7-16(8-4-15)20(26)22-17-9-5-14(6-10-17)11-18(23)21-12-19(24)25/h3-10H,2,11-13H2,1H3,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid?
2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid has a molecular weight of 386.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 119224270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).