methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate

C13H23N3O5 — CID 101446286

IUPACmethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C13H23N3O5/c1-7(14-9(3)17)10(18)15-8(2)11(19)16-13(4,5)12(20)21-6/h7-8H,1-6H3,(H,14,17)(H,15,18)(H,16,19)/t7-,8-/m0/s1
InChIKeyPRQHQBTVEYAJHB-YUMQZZPRSA-N
MW301.34 g/mol
LogP-0.92
Rot. Bonds6

About methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate

methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate (PubChem CID 101446286) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate
PubChem CID101446286
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C13H23N3O5/c1-7(14-9(3)17)10(18)15-8(2)11(19)16-13(4,5)12(20)21-6/h7-8H,1-6H3,(H,14,17)(H,15,18)(H,16,19)/t7-,8-/m0/s1
InChIKeyPRQHQBTVEYAJHB-YUMQZZPRSA-N
XLogP-0.92
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate (CID 101446286) is methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate?
The InChIKey is PRQHQBTVEYAJHB-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-7(14-9(3)17)10(18)15-8(2)11(19)16-13(4,5)12(20)21-6/h7-8H,1-6H3,(H,14,17)(H,15,18)(H,16,19)/t7-,8-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate?
methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate has a molecular weight of 301.34 g/mol, XLogP of -0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 101446286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).