2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid

C11H14N2O3 — CID 106232328

IUPAC2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)NC(C#C)CC)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-4-7-9(10(14)15)13-11(16)12-8(5-2)6-3/h1-2,8-9H,6-7H2,3H3,(H,14,15)(H2,12,13,16)
InChIKeyQJDPRXIHKVGZFB-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.17
Rot. Bonds5

About 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid

2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid (PubChem CID 106232328) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
PubChem CID106232328
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)NC(C#C)CC)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-4-7-9(10(14)15)13-11(16)12-8(5-2)6-3/h1-2,8-9H,6-7H2,3H3,(H,14,15)(H2,12,13,16)
InChIKeyQJDPRXIHKVGZFB-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232197
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232013
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
CID 104864322
2-(3-methylpentanoylamino)pent-4-ynoic acid
CID 114873842
(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid
CID 162474842

Frequently Asked Questions

What is the IUPAC name of 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid?
The IUPAC name of 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid (CID 106232328) is 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid.
What is the SMILES notation for 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid?
The canonical SMILES for 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid is C#CCC(NC(=O)NC(C#C)CC)C(=O)O.
What is the InChIKey of 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid?
The InChIKey is QJDPRXIHKVGZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-4-7-9(10(14)15)13-11(16)12-8(5-2)6-3/h1-2,8-9H,6-7H2,3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid?
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid is sourced from PubChem (CID 106232328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).