methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate

C15H21NO4 — CID 164519061

IUPACmethyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](C)NC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C15H21NO4/c1-9(2)13(17)14(18)16-10(3)11-7-5-6-8-12(11)15(19)20-4/h5-10,13,17H,1-4H3,(H,16,18)/t10-,13-/m0/s1
InChIKeyDLHLOSVCEWLCLK-GWCFXTLKSA-N
MW279.34 g/mol
LogP1.67
Rot. Bonds5

About methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate

methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate (PubChem CID 164519061) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate
PubChem CID164519061
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](C)NC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C15H21NO4/c1-9(2)13(17)14(18)16-10(3)11-7-5-6-8-12(11)15(19)20-4/h5-10,13,17H,1-4H3,(H,16,18)/t10-,13-/m0/s1
InChIKeyDLHLOSVCEWLCLK-GWCFXTLKSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate with MolForge

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Related Compounds

(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-amino-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutanamide
CID 81387944
2-O-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504459
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
2-bromo-N-[(1R)-1-(2-methoxyphenyl)ethyl]propanamide
CID 107905549
2-amino-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 60718632
2-amino-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 81387938
methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
CID 171270111
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate (CID 164519061) is methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate is COC(=O)c1ccccc1[C@H](C)NC(=O)[C@@H](O)C(C)C.
What is the InChIKey of methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate?
The InChIKey is DLHLOSVCEWLCLK-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(2)13(17)14(18)16-10(3)11-7-5-6-8-12(11)15(19)20-4/h5-10,13,17H,1-4H3,(H,16,18)/t10-,13-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate?
methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate is sourced from PubChem (CID 164519061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).