4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid

C13H27NO3 — CID 103034658

IUPAC4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid
SMILESCOC(C)(C)CCN(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H27NO3/c1-11(2)14(9-6-7-12(15)16)10-8-13(3,4)17-5/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyTVSDEVKRMDBXGV-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.38
Rot. Bonds9

About 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid

4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid (PubChem CID 103034658) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid
PubChem CID103034658
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid
SMILESCOC(C)(C)CCN(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H27NO3/c1-11(2)14(9-6-7-12(15)16)10-8-13(3,4)17-5/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyTVSDEVKRMDBXGV-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[(2-methoxy-2-methylpropanoyl)-propan-2-ylamino]butanoic acid
CID 103018314
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid
CID 104808716
ethyl 2-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]acetate
CID 102977138
4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid
CID 62324292
3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid
CID 104648419
4-[(3-methyl-2-propan-2-ylbutyl)-propan-2-ylamino]butanoic acid
CID 114282079
4-[2-methylbutyl(propan-2-yl)amino]butanoic acid
CID 62105886
4-[2-phenoxyethyl(propan-2-yl)amino]butanoic acid
CID 55027827
4-[[2-(diethylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834108
4-[2-methylpentyl(propan-2-yl)amino]butanoic acid
CID 62265559

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid (CID 103034658) is 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid is COC(C)(C)CCN(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid?
The InChIKey is TVSDEVKRMDBXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-11(2)14(9-6-7-12(15)16)10-8-13(3,4)17-5/h11H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid?
4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 103034658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).