methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate

C13H24N2O5 — CID 86588879

IUPACmethyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C13H24N2O5/c1-7-9(15-12(18)20-13(3,4)5)10(16)14-8(2)11(17)19-6/h8-9H,7H2,1-6H3,(H,14,16)(H,15,18)/t8-,9?/m0/s1
InChIKeyQBUXGLKITCCJLJ-IENPIDJESA-N
MW288.34 g/mol
LogP0.97
Rot. Bonds5

About methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate

methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate (PubChem CID 86588879) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
PubChem CID86588879
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Namemethyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C13H24N2O5/c1-7-9(15-12(18)20-13(3,4)5)10(16)14-8(2)11(17)19-6/h8-9H,7H2,1-6H3,(H,14,16)(H,15,18)/t8-,9?/m0/s1
InChIKeyQBUXGLKITCCJLJ-IENPIDJESA-N
XLogP0.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate with MolForge

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Related Compounds

4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 146381923
cyclopropyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 91201222
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl N-[(2S)-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]carbamate
CID 58935373
methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate
CID 59366996
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]propanoate
CID 102311879
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
methyl 2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391128

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate (CID 86588879) is methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate is CCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate?
The InChIKey is QBUXGLKITCCJLJ-IENPIDJESA-N. The full InChI is InChI=1S/C13H24N2O5/c1-7-9(15-12(18)20-13(3,4)5)10(16)14-8(2)11(17)19-6/h8-9H,7H2,1-6H3,(H,14,16)(H,15,18)/t8-,9?/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate?
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate has a molecular weight of 288.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate is sourced from PubChem (CID 86588879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).