methyl 2-(2-acetamidopropanoylamino)propanoate

C9H16N2O4 — CID 12025525

IUPACmethyl 2-(2-acetamidopropanoylamino)propanoate
SMILESCOC(=O)C(C)NC(=O)C(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)
InChIKeyCXWPLQYKHLCSPO-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.81
Rot. Bonds4

About methyl 2-(2-acetamidopropanoylamino)propanoate

methyl 2-(2-acetamidopropanoylamino)propanoate (PubChem CID 12025525) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 2-(2-acetamidopropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-acetamidopropanoylamino)propanoate
PubChem CID12025525
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namemethyl 2-(2-acetamidopropanoylamino)propanoate
SMILESCOC(=O)C(C)NC(=O)C(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)
InChIKeyCXWPLQYKHLCSPO-UHFFFAOYSA-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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Related Compounds

(2R)-2-{[(2R)-2-ammoniopropanoyl]amino}propanoate
CID 6992112
Ala-Gly
CID 6998029
Ala-Ala-Ala
CID 5478845
{[(2S)-2-ammoniopropanoyl]amino}acetate
CID 6998028
Alanyl-alanyl-alanyl-alanine
CID 5478846
Ala-Ala zwitterion
CID 6992372
D,L-Alanylglycylglycine
CID 136714
H-Ala-Ala-Ala-Ala-Ala-OH
CID 5478841
D-Alanylglycine
CID 6992371
Alanylglycine
CID 79094
2-[2-(2-Aminopropanoylamino)propanoylamino]propanoic acid
CID 263468
(S)-Methyl 2-acetamidopropanoate
CID 6951030

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetamidopropanoylamino)propanoate?
The IUPAC name of methyl 2-(2-acetamidopropanoylamino)propanoate (CID 12025525) is methyl 2-(2-acetamidopropanoylamino)propanoate.
What is the SMILES notation for methyl 2-(2-acetamidopropanoylamino)propanoate?
The canonical SMILES for methyl 2-(2-acetamidopropanoylamino)propanoate is COC(=O)C(C)NC(=O)C(C)NC(C)=O.
What is the InChIKey of methyl 2-(2-acetamidopropanoylamino)propanoate?
The InChIKey is CXWPLQYKHLCSPO-UHFFFAOYSA-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).
What are the key properties of methyl 2-(2-acetamidopropanoylamino)propanoate?
methyl 2-(2-acetamidopropanoylamino)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 2-(2-acetamidopropanoylamino)propanoate is sourced from PubChem (CID 12025525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).