4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid

C16H27NO4 — CID 145419739

IUPAC4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid
SMILESC#CCCC(=O)NC(C)(C)CCOC(C)(C)CCC(=O)O
InChIInChI=1S/C16H27NO4/c1-6-7-8-13(18)17-15(2,3)11-12-21-16(4,5)10-9-14(19)20/h1H,7-12H2,2-5H3,(H,17,18)(H,19,20)
InChIKeyRZQXRRFTVWCURI-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.34
Rot. Bonds10

About 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid

4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid (PubChem CID 145419739) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid
PubChem CID145419739
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid
SMILESC#CCCC(=O)NC(C)(C)CCOC(C)(C)CCC(=O)O
InChIInChI=1S/C16H27NO4/c1-6-7-8-13(18)17-15(2,3)11-12-21-16(4,5)10-9-14(19)20/h1H,7-12H2,2-5H3,(H,17,18)(H,19,20)
InChIKeyRZQXRRFTVWCURI-UHFFFAOYSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-bromo-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]pent-4-ynamide
CID 145419732
5-[3-[(2-aminooxyacetyl)amino]-3-methylbutoxy]-5-methylhexanoic acid
CID 90800865
4-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid
CID 129177449
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222819
4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid
CID 129157443
4-(3-amino-3-methylbutoxy)-N-(4-hydroxy-2-methylbutan-2-yl)-4-methylpentanamide;2,2-dimethylpropane
CID 155698441
4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 102113261
4-(5-methoxypentanoylamino)-4-methylpentanoic acid
CID 119203844
N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123273959
ethane;4-methyl-N-[2-methyl-4-[2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]butan-2-yl]oxybutan-2-yl]pentanamide
CID 156817336
tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
CID 170128014

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid?
The IUPAC name of 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid (CID 145419739) is 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid?
The canonical SMILES for 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid is C#CCCC(=O)NC(C)(C)CCOC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid?
The InChIKey is RZQXRRFTVWCURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-7-8-13(18)17-15(2,3)11-12-21-16(4,5)10-9-14(19)20/h1H,7-12H2,2-5H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid?
4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid has a molecular weight of 297.40 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid is sourced from PubChem (CID 145419739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).