3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid

C13H20N2O4 — CID 116644377

IUPAC3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid
SMILESCC#CCCNC(=O)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C13H20N2O4/c1-4-5-6-7-14-12(19)15-10(16)8-13(2,3)9-11(17)18/h6-9H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyHZMHMGMMNLFTGZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.12
Rot. Bonds6

About 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid

3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid (PubChem CID 116644377) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid
PubChem CID116644377
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid
SMILESCC#CCCNC(=O)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C13H20N2O4/c1-4-5-6-7-14-12(19)15-10(16)8-13(2,3)9-11(17)18/h6-9H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyHZMHMGMMNLFTGZ-UHFFFAOYSA-N
XLogP1.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.12
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

5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 106213953
3,3-dimethyl-5-(methylcarbamoylamino)-5-oxopentanoic acid
CID 62935282
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
5-(2,3-dimethylbutylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 64599578
5-[2-(furan-2-yl)ethylcarbamoylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933243
1-methyl-3-pent-3-ynylurea
CID 116645214
5-(carbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62934613
3-methoxy-3-methyl-N-pent-3-ynylbutanamide
CID 103022333
2-chloro-N-pent-3-ynylacetamide
CID 116643290
N-pent-3-ynylbut-2-ynamide
CID 107992893
5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933397
N-pent-3-ynylprop-2-ynamide
CID 104581196

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid (CID 116644377) is 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid is CC#CCCNC(=O)NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid?
The InChIKey is HZMHMGMMNLFTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-5-6-7-14-12(19)15-10(16)8-13(2,3)9-11(17)18/h6-9H2,1-3H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 116644377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).