3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid

C12H23NO4 — CID 60828116

IUPAC3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid
SMILESCC(C)COC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-9(2)8-17-11(16)13(12(3,4)5)7-6-10(14)15/h9H,6-8H2,1-5H3,(H,14,15)
InChIKeyPUVOGAGNIZSUQQ-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.35
Rot. Bonds5

About 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid

3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid (PubChem CID 60828116) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid
PubChem CID60828116
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid
SMILESCC(C)COC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-9(2)8-17-11(16)13(12(3,4)5)7-6-10(14)15/h9H,6-8H2,1-5H3,(H,14,15)
InChIKeyPUVOGAGNIZSUQQ-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-{[(Tert-butoxy)carbonyl](2-carboxyethyl)amino}propanoic acid
CID 15666718
3-(((Tert-butoxy)carbonyl)(propan-2-yl)amino)propanoic acid
CID 15408230
3-(((Tert-butoxy)carbonyl)(methyl)amino)-2-methylpropanoic acid
CID 19854541
3-((Tert-butoxycarbonyl)(3-oxopropyl)amino)propanoic acid
CID 164510767
Methyl N-(ethoxycarbonyl)-N-(3-methoxy-3-oxopropyl)-beta-alaninate
CID 44145861
3-[Tert-butyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 61170209
3-[Ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid
CID 62827763
Methyl 3-[(ethoxycarbonyl)(propan-2-yl)amino]-2-methylpropanoate
CID 243301
ethyl N-(tert-butoxycarbonyl)-3-(3-hydroxypropylamino)propionate
CID 22645249
3-[Ethoxycarbonyl(ethyl)amino]propanoic acid
CID 22758760
3-[Ethoxycarbonyl(methyl)amino]propanoic acid
CID 23461603
3-{[(Tert-butoxy)carbonyl](propyl)amino}propanoic acid
CID 42656887

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid (CID 60828116) is 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid is CC(C)COC(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid?
The InChIKey is PUVOGAGNIZSUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(2)8-17-11(16)13(12(3,4)5)7-6-10(14)15/h9H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid?
3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2-methylpropoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 60828116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).