2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid

C13H16N2O5S — CID 107642342

IUPAC2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
SMILESCSc1ccccc1NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-21-10-5-3-2-4-8(10)14-13(20)15-9(12(18)19)6-7-11(16)17/h2-5,9H,6-7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyYEXKYNMBRJTJHL-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.85
Rot. Bonds7

About 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid

2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid (PubChem CID 107642342) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
PubChem CID107642342
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
SMILESCSc1ccccc1NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-21-10-5-3-2-4-8(10)14-13(20)15-9(12(18)19)6-7-11(16)17/h2-5,9H,6-7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyYEXKYNMBRJTJHL-UHFFFAOYSA-N
XLogP1.85
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 107642413
(2R)-2-(naphthalen-1-ylcarbamoylamino)pentanedioic acid
CID 95559600
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61191085
(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61189391
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
1-(2-methylsulfanylphenyl)-3-propan-2-ylurea
CID 23548353
1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea
CID 58607472
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid (CID 107642342) is 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid is CSc1ccccc1NC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid?
The InChIKey is YEXKYNMBRJTJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-21-10-5-3-2-4-8(10)14-13(20)15-9(12(18)19)6-7-11(16)17/h2-5,9H,6-7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20).
What are the key properties of 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid?
2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid has a molecular weight of 312.35 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 107642342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).