tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate

C12H22N2O5 — CID 87732284

IUPACtert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)CO)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-7(13-9(16)6-15)10(17)14-8(2)11(18)19-12(3,4)5/h7-8,15H,6H2,1-5H3,(H,13,16)(H,14,17)/t7-,8-/m0/s1
InChIKeySEKFSQRXYZUOPZ-YUMQZZPRSA-N
MW274.32 g/mol
LogP-0.67
Rot. Bonds5

About tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate (PubChem CID 87732284) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
PubChem CID87732284
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)CO)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-7(13-9(16)6-15)10(17)14-8(2)11(18)19-12(3,4)5/h7-8,15H,6H2,1-5H3,(H,13,16)(H,14,17)/t7-,8-/m0/s1
InChIKeySEKFSQRXYZUOPZ-YUMQZZPRSA-N
XLogP-0.67
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
CID 14487194
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 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate
CID 130342884
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate
CID 104982280
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
CID 81003612
tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
CID 87406078
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate (CID 87732284) is tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate is C[C@H](NC(=O)CO)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate?
The InChIKey is SEKFSQRXYZUOPZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-7(13-9(16)6-15)10(17)14-8(2)11(18)19-12(3,4)5/h7-8,15H,6H2,1-5H3,(H,13,16)(H,14,17)/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate has a molecular weight of 274.32 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 87732284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).