methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate

C12H23NO3 — CID 59054765

IUPACmethyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
SMILESCCC[C@@H](C)C(=O)N[C@@H](CCC)C(=O)OC
InChIInChI=1S/C12H23NO3/c1-5-7-9(3)11(14)13-10(8-6-2)12(15)16-4/h9-10H,5-8H2,1-4H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyVBOIWJFRTOWQAJ-ZJUUUORDSA-N
MW229.32 g/mol
LogP1.88
Rot. Bonds7

About methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate

methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate (PubChem CID 59054765) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
PubChem CID59054765
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
SMILESCCC[C@@H](C)C(=O)N[C@@H](CCC)C(=O)OC
InChIInChI=1S/C12H23NO3/c1-5-7-9(3)11(14)13-10(8-6-2)12(15)16-4/h9-10H,5-8H2,1-4H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyVBOIWJFRTOWQAJ-ZJUUUORDSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[[(4S)-5-[[(2S)-1-[[(2R)-1-methoxy-1-oxopentan-2-yl]amino]-5-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-5-oxopentanoyl]amino]pentanoate
CID 59054841
2-methyl-N-propan-2-ylpentanamide
CID 4628268
2-trimethylsilylethyl (2S)-2-[[(2S)-2-methylpentanoyl]amino]pentanoate
CID 59061501
4-methoxy-2-(2-methylpentanoylamino)butanoic acid
CID 62478938
methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
CID 87461138
(2S)-2-[(4-amino-2-methylbutanoyl)amino]pentanoic acid
CID 107565180
methyl (2S)-2-[[(2S)-2-hydroxypentanoyl]amino]-4-methylpentanoate
CID 58691175
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
(2S)-3-hydroxy-2-(2-methylpentanoylamino)propanoic acid
CID 61151739
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
2-methylpentanehydrazide
CID 43183484
(2S)-N-ethoxy-2-methylpentanamide
CID 90228672

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate (CID 59054765) is methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate is CCC[C@@H](C)C(=O)N[C@@H](CCC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate?
The InChIKey is VBOIWJFRTOWQAJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-7-9(3)11(14)13-10(8-6-2)12(15)16-4/h9-10H,5-8H2,1-4H3,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate?
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate has a molecular weight of 229.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate is sourced from PubChem (CID 59054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).