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

C10H20N2O3 — CID 11830872

IUPACmethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C10H20N2O3/c1-6(2)5-8(11)9(13)12-7(3)10(14)15-4/h6-8H,5,11H2,1-4H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyMSJQGHXFANABFS-YUMQZZPRSA-N
MW216.28 g/mol
LogP0.04
Rot. Bonds5

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

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate (PubChem CID 11830872) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
PubChem CID11830872
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C10H20N2O3/c1-6(2)5-8(11)9(13)12-7(3)10(14)15-4/h6-8H,5,11H2,1-4H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyMSJQGHXFANABFS-YUMQZZPRSA-N
XLogP0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.04
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]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate (CID 11830872) is methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate?
The InChIKey is MSJQGHXFANABFS-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-6(2)5-8(11)9(13)12-7(3)10(14)15-4/h6-8H,5,11H2,1-4H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate has a molecular weight of 216.28 g/mol, XLogP of 0.04, 5 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]propanoate is sourced from PubChem (CID 11830872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).