tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C14H28N2O4 — CID 174810655

IUPACtert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(N)N(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-10(15)16(12(18)20-14(5,6)7)9-8-11(17)19-13(2,3)4/h10H,8-9,15H2,1-7H3
InChIKeyCXAXAWRZNOYMNB-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 174810655) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID174810655
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Nametert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(N)N(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-10(15)16(12(18)20-14(5,6)7)9-8-11(17)19-13(2,3)4/h10H,8-9,15H2,1-7H3
InChIKeyCXAXAWRZNOYMNB-UHFFFAOYSA-N
XLogP2.26
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 3-[bis(2-methylpropyl)amino]propanoate
CID 113226672
ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86638107
ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 91451670
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 10936520
tert-butyl 3-[2-hydroxyethyl(propan-2-yl)amino]propanoate
CID 115685980
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
tert-butyl 3-[methyl(4-methylpentan-2-yl)amino]propanoate
CID 115590841
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 5-amino-5-bromo-4-oxopentanoate
CID 57006821
tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
CID 143593402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 174810655) is tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(N)N(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is CXAXAWRZNOYMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-10(15)16(12(18)20-14(5,6)7)9-8-11(17)19-13(2,3)4/h10H,8-9,15H2,1-7H3.
What are the key properties of tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 288.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 174810655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).