2-carbamoyl-2-methylpent-4-ynoic acid

C7H9NO3 — CID 112692966

IUPAC2-carbamoyl-2-methylpent-4-ynoic acid
SMILESC#CCC(C)(C(N)=O)C(=O)O
InChIInChI=1S/C7H9NO3/c1-3-4-7(2,5(8)9)6(10)11/h1H,4H2,2H3,(H2,8,9)(H,10,11)
InChIKeyQZLPUUSNACWEMR-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.41
Rot. Bonds3

About 2-carbamoyl-2-methylpent-4-ynoic acid

2-carbamoyl-2-methylpent-4-ynoic acid (PubChem CID 112692966) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 2-carbamoyl-2-methylpent-4-ynoic acid.

Molecular Properties

Compound Name2-carbamoyl-2-methylpent-4-ynoic acid
PubChem CID112692966
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name2-carbamoyl-2-methylpent-4-ynoic acid
SMILESC#CCC(C)(C(N)=O)C(=O)O
InChIInChI=1S/C7H9NO3/c1-3-4-7(2,5(8)9)6(10)11/h1H,4H2,2H3,(H2,8,9)(H,10,11)
InChIKeyQZLPUUSNACWEMR-UHFFFAOYSA-N
XLogP-0.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
2-carbamoyl-2,4-dimethylpentanoic acid
CID 114899918
2,2-dichloropent-4-ynamide
CID 91210265
2-carbamoyl-2-methylhex-5-enoic acid
CID 114899922
2-carbamoyl-8-hydroxy-2-methyloctanoic acid
CID 107708146
2-fluoro-2-prop-2-ynylpropanedioic acid
CID 122239544
2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid
CID 106440927
2-carbamoyl-4-ethoxy-2-methylbutanoic acid
CID 114899702
(2R)-2-[carboxy(iodo)amino]-2-methylpent-4-ynoic acid
CID 141284136
[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate
CID 95562042
2-carbamoyl-2-methyl-4-propan-2-yloxybutanoic acid
CID 114899712
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-2-methylpent-4-ynoic acid?
The IUPAC name of 2-carbamoyl-2-methylpent-4-ynoic acid (CID 112692966) is 2-carbamoyl-2-methylpent-4-ynoic acid.
What is the SMILES notation for 2-carbamoyl-2-methylpent-4-ynoic acid?
The canonical SMILES for 2-carbamoyl-2-methylpent-4-ynoic acid is C#CCC(C)(C(N)=O)C(=O)O.
What is the InChIKey of 2-carbamoyl-2-methylpent-4-ynoic acid?
The InChIKey is QZLPUUSNACWEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3-4-7(2,5(8)9)6(10)11/h1H,4H2,2H3,(H2,8,9)(H,10,11).
What are the key properties of 2-carbamoyl-2-methylpent-4-ynoic acid?
2-carbamoyl-2-methylpent-4-ynoic acid has a molecular weight of 155.15 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-2-methylpent-4-ynoic acid is sourced from PubChem (CID 112692966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).