2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid

C11H21NO3S — CID 105352825

IUPAC2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid
SMILESCCCC(C)NC(=O)CSC(CC)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-6-8(3)12-10(13)7-16-9(5-2)11(14)15/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyQDKGKEVVQKCFHQ-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.89
Rot. Bonds8

About 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid

2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid (PubChem CID 105352825) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid
PubChem CID105352825
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid
SMILESCCCC(C)NC(=O)CSC(CC)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-6-8(3)12-10(13)7-16-9(5-2)11(14)15/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyQDKGKEVVQKCFHQ-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352987
2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353336
2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid
CID 105353372
N-pentan-2-ylundecanamide
CID 173258559
2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
CID 43469805
2-bromo-N-pentan-2-ylacetamide
CID 54179178
N'-pentan-2-ylpropanediamide
CID 88934201
N-hexan-2-ylbutanamide
CID 64592038
[2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate
CID 60642003
2-(2-butoxy-2-oxoethyl)sulfanylbutanoic acid
CID 105352762
2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid
CID 105352761
2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353139

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid (CID 105352825) is 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid is CCCC(C)NC(=O)CSC(CC)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is QDKGKEVVQKCFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-6-8(3)12-10(13)7-16-9(5-2)11(14)15/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid?
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105352825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).