2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid

C14H20N2O3S — CID 107642350

IUPAC2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1ccccc1SC)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-3-6-10(13(17)18)9-15-14(19)16-11-7-4-5-8-12(11)20-2/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyBHNPDZIJGYILMQ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.03
Rot. Bonds7

About 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid

2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 107642350) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID107642350
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1ccccc1SC)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-3-6-10(13(17)18)9-15-14(19)16-11-7-4-5-8-12(11)20-2/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyBHNPDZIJGYILMQ-UHFFFAOYSA-N
XLogP3.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219830
1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea
CID 58607472
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65218136
1-(2-methylsulfanylphenyl)-3-phenylurea
CID 966909
2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 65219270
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-methylsulfanylphenyl)urea
CID 110890570

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid (CID 107642350) is 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)Nc1ccccc1SC)C(=O)O.
What is the InChIKey of 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is BHNPDZIJGYILMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-6-10(13(17)18)9-15-14(19)16-11-7-4-5-8-12(11)20-2/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid?
2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 107642350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).