5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid

C14H22N2O4 — CID 106213953

IUPAC5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESC#CCCCCNC(=O)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-5-6-7-8-15-13(20)16-11(17)9-14(2,3)10-12(18)19/h1H,5-10H2,2-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyUAXCCCQZZHTMIB-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.51
Rot. Bonds8

About 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid

5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 106213953) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID106213953
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESC#CCCCCNC(=O)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-5-6-7-8-15-13(20)16-11(17)9-14(2,3)10-12(18)19/h1H,5-10H2,2-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyUAXCCCQZZHTMIB-UHFFFAOYSA-N
XLogP1.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid
CID 116644377
3-(hex-5-ynylcarbamoylamino)-3-methylbutanoic acid
CID 106216137
3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222413
4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid
CID 106222414
N-hex-5-ynyl-3,3-dimethylbutanamide
CID 103758094
3,3-dimethyl-5-(methylcarbamoylamino)-5-oxopentanoic acid
CID 62935282
1-hex-5-ynyl-3-methylurea
CID 103757181
5-(2,3-dimethylbutylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 64599578
4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 106208691
1-tert-butyl-3-pent-4-ynylurea
CID 103753240
oct-7-ynylcarbamic acid
CID 174966346
4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222819

Frequently Asked Questions

What is the IUPAC name of 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid (CID 106213953) is 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid is C#CCCCCNC(=O)NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is UAXCCCQZZHTMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-5-6-7-8-15-13(20)16-11(17)9-14(2,3)10-12(18)19/h1H,5-10H2,2-3H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid?
5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 106213953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).