4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H23NO3 — CID 106208691

IUPAC4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESC#CCCCCNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H23NO3/c1-5-6-7-8-9-15-12(16)10-14(4,11(2)3)13(17)18/h1,11H,6-10H2,2-4H3,(H,15,16)(H,17,18)
InChIKeyPJJVVPCILQOSJS-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.04
Rot. Bonds8

About 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 106208691) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID106208691
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESC#CCCCCNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H23NO3/c1-5-6-7-8-9-15-12(16)10-14(4,11(2)3)13(17)18/h1,11H,6-10H2,2-4H3,(H,15,16)(H,17,18)
InChIKeyPJJVVPCILQOSJS-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-hex-5-ynyl-3,3-dimethylbutanamide
CID 103758094
2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
CID 82940325
2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid
CID 103206484
2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54931765
N-hex-5-ynyl-2-(propan-2-ylamino)acetamide
CID 106213054
4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401
4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61241356
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 113494470
4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 115405506
3-(hex-5-ynylcarbamoylamino)-3-methylbutanoic acid
CID 106216137
5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 106213953

Frequently Asked Questions

What is the IUPAC name of 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 106208691) is 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is C#CCCCCNC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is PJJVVPCILQOSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-6-7-8-9-15-12(16)10-14(4,11(2)3)13(17)18/h1,11H,6-10H2,2-4H3,(H,15,16)(H,17,18).
What are the key properties of 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 106208691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).