methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate

C13H24N2O4 — CID 11029177

IUPACmethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIInChI=1S/C13H24N2O4/c1-7(2)10(14-9(5)16)12(17)15-11(8(3)4)13(18)19-6/h7-8,10-11H,1-6H3,(H,14,16)(H,15,17)/t10-,11?/m0/s1
InChIKeyZANAAPNWWXNRHK-VUWPPUDQSA-N
MW272.34 g/mol
LogP0.46
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 11029177) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID11029177
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Namemethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIInChI=1S/C13H24N2O4/c1-7(2)10(14-9(5)16)12(17)15-11(8(3)4)13(18)19-6/h7-8,10-11H,1-6H3,(H,14,16)(H,15,17)/t10-,11?/m0/s1
InChIKeyZANAAPNWWXNRHK-VUWPPUDQSA-N
XLogP0.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.46
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-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate (CID 11029177) is methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is ZANAAPNWWXNRHK-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-7(2)10(14-9(5)16)12(17)15-11(8(3)4)13(18)19-6/h7-8,10-11H,1-6H3,(H,14,16)(H,15,17)/t10-,11?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 272.34 g/mol, XLogP of 0.46, 6 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-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 11029177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).