3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid

C12H25NO3 — CID 65058573

IUPAC3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid
SMILESCOCCC(C)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(7-9-16-5)13(12(2,3)4)8-6-11(14)15/h10H,6-9H2,1-5H3,(H,14,15)
InChIKeyNLUXVFXEDOAOQB-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.99
Rot. Bonds7

About 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid

3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid (PubChem CID 65058573) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid
PubChem CID65058573
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid
SMILESCOCCC(C)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(7-9-16-5)13(12(2,3)4)8-6-11(14)15/h10H,6-9H2,1-5H3,(H,14,15)
InChIKeyNLUXVFXEDOAOQB-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl(4-methoxybutan-2-yl)amino]acetic acid
CID 79268714
2-[4-methoxybutan-2-yl(methyl)amino]acetic acid
CID 65056386
3-[tert-butyl-[2-methoxyethyl(methyl)carbamoyl]amino]propanoic acid
CID 61428085
2-[4-methoxybutan-2-yl(2-methoxyethyl)amino]acetic acid
CID 65067403
2-[4-methoxybutan-2-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 64603274
methyl 2-[4-methoxybutan-2-yl(methyl)amino]acetate
CID 115688695
3-[2-methoxyethyl(propyl)amino]propanoic acid
CID 82328080
3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid
CID 104648419
4-(2-methoxyethoxy)pentanoic acid
CID 62215225
3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 113426183
3-(4-methoxybutan-2-ylcarbamoylamino)propanoic acid
CID 64605721
3-[1-methoxypropan-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 61181719

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid (CID 65058573) is 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid is COCCC(C)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid?
The InChIKey is NLUXVFXEDOAOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-10(7-9-16-5)13(12(2,3)4)8-6-11(14)15/h10H,6-9H2,1-5H3,(H,14,15).
What are the key properties of 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid?
3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid has a molecular weight of 231.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 65058573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).