3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid

C12H19NO3 — CID 106223896

IUPAC3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid
SMILESC#CC(CC)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-5-9(6-2)13-10(14)7-12(3,4)8-11(15)16/h1,9H,6-8H2,2-4H3,(H,13,14)(H,15,16)
InChIKeyUDEORXURADEZFH-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.41
Rot. Bonds6

About 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid

3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid (PubChem CID 106223896) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid
PubChem CID106223896
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid
SMILESC#CC(CC)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-5-9(6-2)13-10(14)7-12(3,4)8-11(15)16/h1,9H,6-8H2,2-4H3,(H,13,14)(H,15,16)
InChIKeyUDEORXURADEZFH-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-pent-1-yn-3-ylbutanamide
CID 103578952
5-[[(2S)-1-hydroxybutan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 107214897
3,3-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729
3,3-dimethyl-5-(3-methylbutan-2-ylamino)-5-oxopentanoic acid
CID 62934378
2-(methylamino)-N-pent-1-yn-3-ylacetamide
CID 106230235
3-amino-N-pent-1-yn-3-ylbutanamide
CID 106230437
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
5-(hexan-3-ylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933762
3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62934606
5-(3-ethylpentan-2-ylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 63838896
3-ethoxy-N-pent-1-yn-3-ylpropanamide
CID 103579230
2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232185

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid (CID 106223896) is 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid is C#CC(CC)NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid?
The InChIKey is UDEORXURADEZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-9(6-2)13-10(14)7-12(3,4)8-11(15)16/h1,9H,6-8H2,2-4H3,(H,13,14)(H,15,16).
What are the key properties of 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid is sourced from PubChem (CID 106223896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).