tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate

C15H29NO3 — CID 81003612

IUPACtert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
SMILESCC(CC(=O)N[C@H](C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-10(14(3,4)5)9-12(17)16-11(2)13(18)19-15(6,7)8/h10-11H,9H2,1-8H3,(H,16,17)/t10?,11-/m1/s1
InChIKeyMAPLGBMWUDSMIH-RRKGBCIJSA-N
MW271.40 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate

tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate (PubChem CID 81003612) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
PubChem CID81003612
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
SMILESCC(CC(=O)N[C@H](C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-10(14(3,4)5)9-12(17)16-11(2)13(18)19-15(6,7)8/h10-11H,9H2,1-8H3,(H,16,17)/t10?,11-/m1/s1
InChIKeyMAPLGBMWUDSMIH-RRKGBCIJSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate
CID 104982280
tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
CID 87732284
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
N-[(2R)-1-aminopropan-2-yl]-3,4,4-trimethylpentanamide
CID 104873024
tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
CID 81003909
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 81004146
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate?
The IUPAC name of tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate (CID 81003612) is tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate is CC(CC(=O)N[C@H](C)C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate?
The InChIKey is MAPLGBMWUDSMIH-RRKGBCIJSA-N. The full InChI is InChI=1S/C15H29NO3/c1-10(14(3,4)5)9-12(17)16-11(2)13(18)19-15(6,7)8/h10-11H,9H2,1-8H3,(H,16,17)/t10?,11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate?
tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate has a molecular weight of 271.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate is sourced from PubChem (CID 81003612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).