3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid

C10H19NO4 — CID 60828114

IUPAC3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid
SMILESCCOC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H19NO4/c1-5-15-9(14)11(10(2,3)4)7-6-8(12)13/h5-7H2,1-4H3,(H,12,13)
InChIKeyRPAFVMCSQBJDSC-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.72
Rot. Bonds4

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

3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid (PubChem CID 60828114) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid
PubChem CID60828114
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid
SMILESCCOC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H19NO4/c1-5-15-9(14)11(10(2,3)4)7-6-8(12)13/h5-7H2,1-4H3,(H,12,13)
InChIKeyRPAFVMCSQBJDSC-UHFFFAOYSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Methylamino)propanoic acid, N-BOC protected
CID 2760952
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](2-hydroxyethyl)amino}propanoicacid
CID 22346961
3-((Tert-butoxycarbonyl)(3-oxopropyl)amino)propanoic acid
CID 164510767
Ethyl N-(ethoxycarbonyl)-N-(3-ethoxy-3-oxopropyl)-beta-alaninate
CID 20237712
3-[Ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid
CID 134872544
Methyl N-(ethoxycarbonyl)-N-(3-methoxy-3-oxopropyl)-beta-alaninate
CID 44145861
3-[Tert-butyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 61170209
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

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid (CID 60828114) is 3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid is CCOC(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid?
The InChIKey is RPAFVMCSQBJDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-5-15-9(14)11(10(2,3)4)7-6-8(12)13/h5-7H2,1-4H3,(H,12,13).
What are the key properties of 3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid?
3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid has a molecular weight of 217.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(ethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 60828114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).