2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid

C12H14N2O4S — CID 43387687

IUPAC2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid
SMILESCSc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H14N2O4S/c1-19-9-4-2-8(3-5-9)12(18)14-6-10(15)13-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyXPBYMSHIXDSTNT-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.34
Rot. Bonds6

About 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid

2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid (PubChem CID 43387687) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid
PubChem CID43387687
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid
SMILESCSc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H14N2O4S/c1-19-9-4-2-8(3-5-9)12(18)14-6-10(15)13-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyXPBYMSHIXDSTNT-UHFFFAOYSA-N
XLogP0.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]acetic acid
CID 3478136
2-[[2-[(4-propan-2-ylbenzoyl)amino]acetyl]amino]acetic acid
CID 43387473
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[2-[[2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10325079
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598
N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide
CID 79214484
2-[[2-[(3-bromo-4-fluorobenzoyl)amino]acetyl]amino]acetic acid
CID 114019599
N-[2-(ethylamino)-2-oxoethyl]-4-(trifluoromethylsulfanyl)benzamide
CID 18145802
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752
2-benzamidoacetic acid;hydrofluoride
CID 174760685
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid (CID 43387687) is 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid is CSc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid?
The InChIKey is XPBYMSHIXDSTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19-9-4-2-8(3-5-9)12(18)14-6-10(15)13-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid?
2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid has a molecular weight of 282.32 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 43387687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).