tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate

C13H25N3O4 — CID 14487194

IUPACtert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
SMILESCC(N)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-7(14)10(17)15-8(2)11(18)16-9(3)12(19)20-13(4,5)6/h7-9H,14H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyHMLAOYTZSFORCJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.32
Rot. Bonds5

About tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate

tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate (PubChem CID 14487194) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
PubChem CID14487194
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nametert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
SMILESCC(N)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-7(14)10(17)15-8(2)11(18)16-9(3)12(19)20-13(4,5)6/h7-9H,14H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyHMLAOYTZSFORCJ-UHFFFAOYSA-N
XLogP-0.32
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
CID 155444698
tert-butyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]propanoate
CID 10403530
tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 161062170
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
CID 87406078
tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
CID 87732284
tert-butyl (2R)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]propanoate
CID 103310505
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
2-amino-N-[1-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 155149514
tert-butyl (2S)-2-[[(2S)-2-amino-5,5-dimethylhexanoyl]amino]propanoate
CID 166567820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate?
The IUPAC name of tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate (CID 14487194) is tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate.
What is the SMILES notation for tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate?
The canonical SMILES for tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate is CC(N)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate?
The InChIKey is HMLAOYTZSFORCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-7(14)10(17)15-8(2)11(18)16-9(3)12(19)20-13(4,5)6/h7-9H,14H2,1-6H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate?
tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate has a molecular weight of 287.36 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate is sourced from PubChem (CID 14487194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).