methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate

C12H23NO4 — CID 170990495

IUPACmethyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C12H23NO4/c1-7(2)6-9(12(16)17-5)13-11(15)10(14)8(3)4/h7-10,14H,6H2,1-5H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyGMAOXULFOFYZBI-UWVGGRQHSA-N
MW245.32 g/mol
LogP0.71
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate (PubChem CID 170990495) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate
PubChem CID170990495
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C12H23NO4/c1-7(2)6-9(12(16)17-5)13-11(15)10(14)8(3)4/h7-10,14H,6H2,1-5H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyGMAOXULFOFYZBI-UWVGGRQHSA-N
XLogP0.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.71
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-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate (CID 170990495) is methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is GMAOXULFOFYZBI-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23NO4/c1-7(2)6-9(12(16)17-5)13-11(15)10(14)8(3)4/h7-10,14H,6H2,1-5H3,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 245.32 g/mol, XLogP of 0.71, 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-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 170990495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).