tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H27N3O4 — CID 122688090

IUPACtert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NC(CN)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-12(2,3)19-10(17)9(15)8(7-14)16-11(18)20-13(4,5)6/h8-9H,7,14-15H2,1-6H3,(H,16,18)
InChIKeyJKZKBRXYQOAKET-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.51
Rot. Bonds4

About tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 122688090) has the molecular formula C13H27N3O4 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID122688090
Molecular FormulaC13H27N3O4
Molecular Weight289.38 g/mol
Exact Mass289.20
IUPAC Nametert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NC(CN)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-12(2,3)19-10(17)9(15)8(7-14)16-11(18)20-13(4,5)6/h8-9H,7,14-15H2,1-6H3,(H,16,18)
InChIKeyJKZKBRXYQOAKET-UHFFFAOYSA-N
XLogP0.51
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
CID 95800069
tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate
CID 130381371
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
tert-butyl N-[4-amino-3-(ethylamino)butan-2-yl]carbamate
CID 102729964
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl N-[(2R,3R)-3-amino-1-methoxybutan-2-yl]carbamate
CID 131733528
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
tert-butyl N-[(2S,3R)-3-amino-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]carbamate
CID 58901310
tert-butyl N-[4-amino-3-(4-hydroxybutan-2-ylamino)butan-2-yl]carbamate
CID 102730417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 122688090) is tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NC(CN)C(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JKZKBRXYQOAKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4/c1-12(2,3)19-10(17)9(15)8(7-14)16-11(18)20-13(4,5)6/h8-9H,7,14-15H2,1-6H3,(H,16,18).
What are the key properties of tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 289.38 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 122688090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).