methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate

C20H36N2O6 — CID 134922537

IUPACmethyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCC(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C20H36N2O6/c1-8-9-10-14(21-19(26)28-20(4,5)6)15(23)11-12-16(24)22-17(13(2)3)18(25)27-7/h13-14,17H,8-12H2,1-7H3,(H,21,26)(H,22,24)/t14-,17?/m0/s1
InChIKeyYPLZWUXRHCWVBC-MBIQTGHCSA-N
MW400.52 g/mol
LogP2.73
Rot. Bonds11

About methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate

methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate (PubChem CID 134922537) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate
PubChem CID134922537
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Namemethyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCC(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C20H36N2O6/c1-8-9-10-14(21-19(26)28-20(4,5)6)15(23)11-12-16(24)22-17(13(2)3)18(25)27-7/h13-14,17H,8-12H2,1-7H3,(H,21,26)(H,22,24)/t14-,17?/m0/s1
InChIKeyYPLZWUXRHCWVBC-MBIQTGHCSA-N
XLogP2.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate
CID 132540772
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexanoate
CID 162512524
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 12012069
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 102433771
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate (CID 134922537) is methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate is CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCC(=O)NC(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate?
The InChIKey is YPLZWUXRHCWVBC-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-8-9-10-14(21-19(26)28-20(4,5)6)15(23)11-12-16(24)22-17(13(2)3)18(25)27-7/h13-14,17H,8-12H2,1-7H3,(H,21,26)(H,22,24)/t14-,17?/m0/s1.
What are the key properties of methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate?
methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate has a molecular weight of 400.52 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate is sourced from PubChem (CID 134922537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).