tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate

C13H25NO3 — CID 104982280

IUPACtert-butyl (2S)-2-(3-methylpentanoylamino)propanoate
SMILESCCC(C)CC(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-9(2)8-11(15)14-10(3)12(16)17-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyNYLLQMFBPOIMMO-AXDSSHIGSA-N
MW243.35 g/mol
LogP2.27
Rot. Bonds5

About tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate

tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate (PubChem CID 104982280) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-methylpentanoylamino)propanoate
PubChem CID104982280
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl (2S)-2-(3-methylpentanoylamino)propanoate
SMILESCCC(C)CC(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-9(2)8-11(15)14-10(3)12(16)17-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyNYLLQMFBPOIMMO-AXDSSHIGSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
CID 81003612
tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
CID 87732284
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
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 (3R)-3-methylpentanoate
CID 158245009
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
(2R)-2-(3-methylpentanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931624
tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
CID 81003909
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 81004146

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate?
The IUPAC name of tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate (CID 104982280) is tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate is CCC(C)CC(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate?
The InChIKey is NYLLQMFBPOIMMO-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-9(2)8-11(15)14-10(3)12(16)17-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,14,15)/t9?,10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate?
tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate has a molecular weight of 243.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate is sourced from PubChem (CID 104982280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).