2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid

C11H14N2O3 — CID 116644889

IUPAC2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCCC#CC)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-3-5-6-8-12-11(16)13-9(7-4-2)10(14)15/h2,9H,6-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyMHKLKKCMSISZLT-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.18
Rot. Bonds5

About 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid

2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid (PubChem CID 116644889) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid
PubChem CID116644889
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCCC#CC)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-3-5-6-8-12-11(16)13-9(7-4-2)10(14)15/h2,9H,6-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyMHKLKKCMSISZLT-UHFFFAOYSA-N
XLogP0.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 116644911
4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 104805658
(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid
CID 114005886
(2R)-3-hydroxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 80751293
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid
CID 106279306
1-methyl-3-pent-3-ynylurea
CID 116645214
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
CID 105419566
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
CID 106900412
(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid
CID 162474842
N-pent-3-ynylprop-2-ynamide
CID 104581196
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957

Frequently Asked Questions

What is the IUPAC name of 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid?
The IUPAC name of 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid (CID 116644889) is 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid.
What is the SMILES notation for 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid?
The canonical SMILES for 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid is C#CCC(NC(=O)NCCC#CC)C(=O)O.
What is the InChIKey of 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid?
The InChIKey is MHKLKKCMSISZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-5-6-8-12-11(16)13-9(7-4-2)10(14)15/h2,9H,6-8H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid?
2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid is sourced from PubChem (CID 116644889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).