3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid

C12H20N2O3 — CID 106232104

IUPAC3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
SMILESC#CC(CC)NC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C12H20N2O3/c1-5-8(4)10(11(15)16)14-12(17)13-9(6-2)7-3/h2,8-10H,5,7H2,1,3-4H3,(H,15,16)(H2,13,14,17)
InChIKeyJMOMBDXCKAKSFX-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.20
Rot. Bonds6

About 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid

3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid (PubChem CID 106232104) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
PubChem CID106232104
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
SMILESC#CC(CC)NC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C12H20N2O3/c1-5-8(4)10(11(15)16)14-12(17)13-9(6-2)7-3/h2,8-10H,5,7H2,1,3-4H3,(H,15,16)(H2,13,14,17)
InChIKeyJMOMBDXCKAKSFX-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
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

3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070
2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 114418650
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
(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
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid (CID 106232104) is 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid is C#CC(CC)NC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is JMOMBDXCKAKSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-8(4)10(11(15)16)14-12(17)13-9(6-2)7-3/h2,8-10H,5,7H2,1,3-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid?
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 106232104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).