methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate

C13H26N2O3 — CID 5159380

IUPACmethyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C
InChIInChI=1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)
InChIKeyAJMOLNFDYWTVQW-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.06
Rot. Bonds7

About methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate

methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate (PubChem CID 5159380) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
PubChem CID5159380
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C
InChIInChI=1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)
InChIKeyAJMOLNFDYWTVQW-UHFFFAOYSA-N
XLogP1.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 129050762
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate
CID 129404472
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]decanoate
CID 11738548
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate (CID 5159380) is methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C.
What is the InChIKey of methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate?
The InChIKey is AJMOLNFDYWTVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16).
What are the key properties of methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate?
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate has a molecular weight of 258.36 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 5159380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).