methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate

C13H26N2O3 — CID 104685550

IUPACmethyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(C)CCCN
InChIInChI=1S/C13H26N2O3/c1-9(2)8-11(13(17)18-4)15-12(16)10(3)6-5-7-14/h9-11H,5-8,14H2,1-4H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyUTXBBQAVQOIJMF-DTIOYNMSSA-N
MW258.36 g/mol
LogP1.07
Rot. Bonds8

About methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate

methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate (PubChem CID 104685550) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
PubChem CID104685550
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(C)CCCN
InChIInChI=1S/C13H26N2O3/c1-9(2)8-11(13(17)18-4)15-12(16)10(3)6-5-7-14/h9-11H,5-8,14H2,1-4H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyUTXBBQAVQOIJMF-DTIOYNMSSA-N
XLogP1.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
CID 129012241
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
CID 101146041
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
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
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate (CID 104685550) is methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(C)CCCN.
What is the InChIKey of methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate?
The InChIKey is UTXBBQAVQOIJMF-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(2)8-11(13(17)18-4)15-12(16)10(3)6-5-7-14/h9-11H,5-8,14H2,1-4H3,(H,15,16)/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate has a molecular weight of 258.36 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 104685550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).