methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate

C9H16N2O4 — CID 134725648

IUPACmethyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(C)=O
InChIInChI=1S/C9H16N2O4/c1-5(10-7(3)12)8(13)11-6(2)9(14)15-4/h5-6H,1-4H3,(H,10,12)(H,11,13)/t5-,6+/m1/s1
InChIKeyCXWPLQYKHLCSPO-RITPCOANSA-N
MW216.24 g/mol
LogP-0.81
Rot. Bonds4

About methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate (PubChem CID 134725648) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate
PubChem CID134725648
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namemethyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(C)=O
InChIInChI=1S/C9H16N2O4/c1-5(10-7(3)12)8(13)11-6(2)9(14)15-4/h5-6H,1-4H3,(H,10,12)(H,11,13)/t5-,6+/m1/s1
InChIKeyCXWPLQYKHLCSPO-RITPCOANSA-N
XLogP-0.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate (CID 134725648) is methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate?
The InChIKey is CXWPLQYKHLCSPO-RITPCOANSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-5(10-7(3)12)8(13)11-6(2)9(14)15-4/h5-6H,1-4H3,(H,10,12)(H,11,13)/t5-,6+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate has a molecular weight of 216.24 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoate is sourced from PubChem (CID 134725648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).