4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid

C13H27NO3 — CID 64706677

IUPAC4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCCCOC(C)CC(C)(NC(C)C)C(=O)O
InChIInChI=1S/C13H27NO3/c1-6-7-8-17-11(4)9-13(5,12(15)16)14-10(2)3/h10-11,14H,6-9H2,1-5H3,(H,15,16)
InChIKeyBQWBMAVCUCWJFX-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.42
Rot. Bonds9

About 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid

4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64706677) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64706677
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCCCOC(C)CC(C)(NC(C)C)C(=O)O
InChIInChI=1S/C13H27NO3/c1-6-7-8-17-11(4)9-13(5,12(15)16)14-10(2)3/h10-11,14H,6-9H2,1-5H3,(H,15,16)
InChIKeyBQWBMAVCUCWJFX-UHFFFAOYSA-N
XLogP2.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-2-(ethylamino)-2-methylpentanoic acid
CID 64706482
2-methyl-2-(methylamino)-4-octoxypentanoic acid
CID 64709002
2-methyl-2-(propan-2-ylamino)-4-(2,2,2-trifluoroethoxy)pentanoic acid
CID 64705959
2-methyl-2-(methylamino)-4-(2-propoxyethoxy)pentanoic acid
CID 64720044
ethyl 2-(ethylamino)-2-methyl-4-pentoxypentanoate
CID 64719572
4-ethoxy-2-methyl-2-(propan-2-ylamino)pentanamide
CID 64707210
2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid
CID 102984383
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]-2-(propan-2-ylamino)pentanoic acid
CID 81074022
2-methyl-4-(2-propoxyethoxy)-2-(propylamino)pentanoic acid
CID 64720042
4-[ethyl(methyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64727241
4-(2-cyclobutylethoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 106204642
2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82959471

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 64706677) is 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid is CCCCOC(C)CC(C)(NC(C)C)C(=O)O.
What is the InChIKey of 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is BQWBMAVCUCWJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-6-7-8-17-11(4)9-13(5,12(15)16)14-10(2)3/h10-11,14H,6-9H2,1-5H3,(H,15,16).
What are the key properties of 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid?
4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64706677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).