2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid

C12H20N2O3 — CID 106232185

IUPAC2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CC(CC)NC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-9(6-2)13-11(17)14-12(7-3,8-4)10(15)16/h1,9H,6-8H2,2-4H3,(H,15,16)(H2,13,14,17)
InChIKeyDCWVMUMRNSOEIW-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.34
Rot. Bonds6

About 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid

2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid (PubChem CID 106232185) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
PubChem CID106232185
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CC(CC)NC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-9(6-2)13-11(17)14-12(7-3,8-4)10(15)16/h1,9H,6-8H2,2-4H3,(H,15,16)(H2,13,14,17)
InChIKeyDCWVMUMRNSOEIW-UHFFFAOYSA-N
XLogP1.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)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

(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232197
2-ethyl-2-(5-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 79804080
3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide
CID 106227765
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070
5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 106232282
2-(dicyclopropylmethylcarbamoylamino)-2-ethylbutanoic acid
CID 79804151
2-ethyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 79804484
(2R)-4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232006
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232166

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid (CID 106232185) is 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid is C#CC(CC)NC(=O)NC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
The InChIKey is DCWVMUMRNSOEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-9(6-2)13-11(17)14-12(7-3,8-4)10(15)16/h1,9H,6-8H2,2-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106232185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).