methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate

C19H23NO4 — CID 70528581

IUPACmethyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CC(C)O)c1c(C)ccc2ccccc12
InChIInChI=1S/C19H23NO4/c1-12-9-10-15-7-5-6-8-16(15)18(12)20(14(3)19(23)24-4)17(22)11-13(2)21/h5-10,13-14,21H,11H2,1-4H3/t13?,14-/m0/s1
InChIKeyOFHQUUBBCHPXKL-KZUDCZAMSA-N
MW329.40 g/mol
LogP2.81
Rot. Bonds5

About methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate

methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate (PubChem CID 70528581) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate
PubChem CID70528581
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CC(C)O)c1c(C)ccc2ccccc12
InChIInChI=1S/C19H23NO4/c1-12-9-10-15-7-5-6-8-16(15)18(12)20(14(3)19(23)24-4)17(22)11-13(2)21/h5-10,13-14,21H,11H2,1-4H3/t13?,14-/m0/s1
InChIKeyOFHQUUBBCHPXKL-KZUDCZAMSA-N
XLogP2.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate (CID 70528581) is methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate is COC(=O)[C@H](C)N(C(=O)CC(C)O)c1c(C)ccc2ccccc12.
What is the InChIKey of methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate?
The InChIKey is OFHQUUBBCHPXKL-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-9-10-15-7-5-6-8-16(15)18(12)20(14(3)19(23)24-4)17(22)11-13(2)21/h5-10,13-14,21H,11H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate?
methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate has a molecular weight of 329.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate is sourced from PubChem (CID 70528581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).