methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate

C13H24N2O4 — CID 130396779

IUPACmethyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C13H24N2O4/c1-8(2)10(15-12(18)13(3,4)5)11(17)14-7-9(16)19-6/h8,10H,7H2,1-6H3,(H,14,17)(H,15,18)/t10-/m0/s1
InChIKeyISEVWPGNTQSUDT-JTQLQIEISA-N
MW272.34 g/mol
LogP0.46
Rot. Bonds5

About methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate

methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate (PubChem CID 130396779) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate
PubChem CID130396779
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Namemethyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C13H24N2O4/c1-8(2)10(15-12(18)13(3,4)5)11(17)14-7-9(16)19-6/h8,10H,7H2,1-6H3,(H,14,17)(H,15,18)/t10-/m0/s1
InChIKeyISEVWPGNTQSUDT-JTQLQIEISA-N
XLogP0.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
CID 142198552
methyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]acetate
CID 65229564
methyl 2-[[(2S)-2-hydroxypropanoyl]amino]acetate
CID 11041006
tert-butyl (2R)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154718
tert-butyl (2S)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154716
tert-butyl (3S)-3-amino-4-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 10051712
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
tert-butyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]acetate
CID 165166781
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163
methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate
CID 102351841
2,2-dimethyl-N-[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 43054474
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate (CID 130396779) is methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate?
The InChIKey is ISEVWPGNTQSUDT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(2)10(15-12(18)13(3,4)5)11(17)14-7-9(16)19-6/h8,10H,7H2,1-6H3,(H,14,17)(H,15,18)/t10-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate?
methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate has a molecular weight of 272.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 130396779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).