2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid

C13H26N2O3S — CID 113364191

IUPAC2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
SMILESCCSCCC(C)NC(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C13H26N2O3S/c1-5-19-7-6-11(4)14-13(18)15(8-10(2)3)9-12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyGPPUFNBZAJXKLQ-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.27
Rot. Bonds9

About 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid

2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid (PubChem CID 113364191) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
PubChem CID113364191
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
SMILESCCSCCC(C)NC(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C13H26N2O3S/c1-5-19-7-6-11(4)14-13(18)15(8-10(2)3)9-12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyGPPUFNBZAJXKLQ-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-1,1-bis(2-methylpropyl)urea
CID 45366563
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
2-[pentan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 61182212
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588503
6-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylheptanoic acid
CID 65290123
2-[hexan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 62198612
2-[2-ethylbutylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 113363878
2-[2-methylpropyl(1-phenylethylcarbamoyl)amino]acetic acid
CID 63064367
2-amino-N-(4-ethylsulfanylbutan-2-yl)acetamide
CID 115734463
2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
CID 113363333
2-[2,2-dimethylbutylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 103463265

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid (CID 113364191) is 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid is CCSCCC(C)NC(=O)N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid?
The InChIKey is GPPUFNBZAJXKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-5-19-7-6-11(4)14-13(18)15(8-10(2)3)9-12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid?
2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid has a molecular weight of 290.43 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 113364191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).