3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid

C12H18N2O4 — CID 106222413

IUPAC3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid
SMILESC#CCCCNC(=O)NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-4-5-6-13-12(18)14-10(15)7-9(2)8-11(16)17/h1,9H,4-8H2,2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyQQJNZNJIOJKHLS-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.73
Rot. Bonds7

About 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid

3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid (PubChem CID 106222413) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid
PubChem CID106222413
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid
SMILESC#CCCCNC(=O)NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-4-5-6-13-12(18)14-10(15)7-9(2)8-11(16)17/h1,9H,4-8H2,2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyQQJNZNJIOJKHLS-UHFFFAOYSA-N
XLogP0.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.73
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

4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid
CID 106222414
3-methyl-5-oxo-5-(3-sulfamoylpropylcarbamoylamino)pentanoic acid
CID 62965170
5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 106213953
3-methyl-5-oxo-5-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]pentanoic acid
CID 79360156
3-methyl-5-oxo-5-[[3-oxo-3-(propylamino)propyl]carbamoylamino]pentanoic acid
CID 62965171
1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea
CID 100690270
5-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62965871
5-(4-aminobutylamino)-3-methyl-5-oxopentanoic acid
CID 62965238
3-(hex-5-ynylcarbamoylamino)-3-methylbutanoic acid
CID 106216137
5-(3-hydroxypropylamino)-3-methyl-5-oxopentanoic acid
CID 62966087
3-methyl-5-(7-methyloctylamino)-5-oxopentanoic acid
CID 62964548
1-hex-5-ynyl-3-methylurea
CID 103757181

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid (CID 106222413) is 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid is C#CCCCNC(=O)NC(=O)CC(C)CC(=O)O.
What is the InChIKey of 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid?
The InChIKey is QQJNZNJIOJKHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-4-5-6-13-12(18)14-10(15)7-9(2)8-11(16)17/h1,9H,4-8H2,2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid?
3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 106222413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).