tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate

C12H24N2O3 — CID 87406078

IUPACtert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
SMILESCC(NC(=O)[C@@H](N)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)9(13)10(15)14-8(3)11(16)17-12(4,5)6/h7-9H,13H2,1-6H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyGPFHTSJVGIATQZ-GKAPJAKFSA-N
MW244.33 g/mol
LogP0.82
Rot. Bonds4

About tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate

tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate (PubChem CID 87406078) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
PubChem CID87406078
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
SMILESCC(NC(=O)[C@@H](N)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)9(13)10(15)14-8(3)11(16)17-12(4,5)6/h7-9H,13H2,1-6H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyGPFHTSJVGIATQZ-GKAPJAKFSA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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 (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
CID 14487194
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
tert-butyl (2S)-2-[[(2S)-2-amino-5,5-dimethylhexanoyl]amino]propanoate
CID 166567820
tert-butyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]propanoate
CID 10403530
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 81004146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate (CID 87406078) is tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate is CC(NC(=O)[C@@H](N)C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate?
The InChIKey is GPFHTSJVGIATQZ-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-7(2)9(13)10(15)14-8(3)11(16)17-12(4,5)6/h7-9H,13H2,1-6H3,(H,14,15)/t8?,9-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate?
tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate has a molecular weight of 244.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 87406078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).