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

C13H26N2O3 — CID 7016877

IUPACmethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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)/t10-,11-/m0/s1
InChIKeyAJMOLNFDYWTVQW-QWRGUYRKSA-N
MW258.36 g/mol
LogP1.06
Rot. Bonds7

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

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 7016877) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID7016877
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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)/t10-,11-/m0/s1
InChIKeyAJMOLNFDYWTVQW-QWRGUYRKSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate (CID 7016877) is methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is AJMOLNFDYWTVQW-QWRGUYRKSA-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)/t10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-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 (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 7016877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).