2-(hex-1-yn-3-ylamino)-2-oxoacetic acid

C8H11NO3 — CID 106232888

IUPAC2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
SMILESC#CC(CCC)NC(=O)C(=O)O
InChIInChI=1S/C8H11NO3/c1-3-5-6(4-2)9-7(10)8(11)12/h2,6H,3,5H2,1H3,(H,9,10)(H,11,12)
InChIKeyFRMFJUOZAXEKJC-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.01
Rot. Bonds3

About 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid

2-(hex-1-yn-3-ylamino)-2-oxoacetic acid (PubChem CID 106232888) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
PubChem CID106232888
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
SMILESC#CC(CCC)NC(=O)C(=O)O
InChIInChI=1S/C8H11NO3/c1-3-5-6(4-2)9-7(10)8(11)12/h2,6H,3,5H2,1H3,(H,9,10)(H,11,12)
InChIKeyFRMFJUOZAXEKJC-UHFFFAOYSA-N
XLogP-0.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
N-hex-1-yn-3-yl-2-sulfanylpropanamide
CID 106229841
N-hex-1-yn-3-yl-2-methoxypropanamide
CID 103528920
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 106232614
N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide
CID 103528999
(2R)-2-amino-N-hex-1-yn-3-yl-3-methylbutanamide
CID 106230696
N-hex-1-yn-3-ylcyclobutanecarboxamide
CID 103528729
N-hex-1-yn-3-yl-4-hydroxybutanamide
CID 106233004
2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 106232378
2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide
CID 103529089
(2S)-2-amino-N-hex-1-yn-3-ylhexanamide
CID 106230639
2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
CID 106232693

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid?
The IUPAC name of 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid (CID 106232888) is 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid is C#CC(CCC)NC(=O)C(=O)O.
What is the InChIKey of 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid?
The InChIKey is FRMFJUOZAXEKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-5-6(4-2)9-7(10)8(11)12/h2,6H,3,5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid?
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid has a molecular weight of 169.18 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)-2-oxoacetic acid is sourced from PubChem (CID 106232888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).