4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid

C11H18N2O3S — CID 104805658

IUPAC4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
SMILESCC#CCCNC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-3-4-5-7-12-11(16)13-9(10(14)15)6-8-17-2/h9H,5-8H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyNJIUTHIFAKRTEZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.91
Rot. Bonds7

About 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid

4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid (PubChem CID 104805658) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
PubChem CID104805658
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
SMILESCC#CCCNC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-3-4-5-7-12-11(16)13-9(10(14)15)6-8-17-2/h9H,5-8H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyNJIUTHIFAKRTEZ-UHFFFAOYSA-N
XLogP0.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 116644911
(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid
CID 114005886
2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid
CID 116644889
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104909955
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid (CID 104805658) is 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid is CC#CCCNC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid?
The InChIKey is NJIUTHIFAKRTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-4-5-7-12-11(16)13-9(10(14)15)6-8-17-2/h9H,5-8H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid?
4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid has a molecular weight of 258.34 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104805658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).