4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid

C12H24N2O3S — CID 114234463

IUPAC4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSCC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-6-13-10(12(16)17)5-7-18-8-11(15)14-9(2)3/h9-10,13H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyFGJGQZOFHPMJRO-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.09
Rot. Bonds10

About 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid

4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid (PubChem CID 114234463) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid
PubChem CID114234463
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSCC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-6-13-10(12(16)17)5-7-18-8-11(15)14-9(2)3/h9-10,13H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyFGJGQZOFHPMJRO-UHFFFAOYSA-N
XLogP1.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-pentylsulfanyl-2-(propylamino)butanoic acid
CID 107755541
3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid
CID 107756351
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
CID 119188306
4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480
2-(propylamino)tetradecanoic acid
CID 54527307
calcium;hydride;4-hydroxy-2-(propylamino)butanoic acid;radon
CID 174783521
2-(ethylamino)-5-oxo-5-(propylamino)pentanoic acid
CID 123367492
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55144175

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid (CID 114234463) is 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid is CCCNC(CCSCC(=O)NC(C)C)C(=O)O.
What is the InChIKey of 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid?
The InChIKey is FGJGQZOFHPMJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-6-13-10(12(16)17)5-7-18-8-11(15)14-9(2)3/h9-10,13H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid?
4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 114234463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).