methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate

C18H19NO6 — CID 84582172

IUPACmethyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(O)c1)C(O)c1ccc(OC)cc1
InChIInChI=1S/C18H19NO6/c1-24-14-8-6-11(7-9-14)16(21)15(18(23)25-2)19-17(22)12-4-3-5-13(20)10-12/h3-10,15-16,20-21H,1-2H3,(H,19,22)
InChIKeyBYFSMXMCJFULFE-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.41
Rot. Bonds6

About methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate

methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 84582172) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
PubChem CID84582172
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namemethyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(O)c1)C(O)c1ccc(OC)cc1
InChIInChI=1S/C18H19NO6/c1-24-14-8-6-11(7-9-14)16(21)15(18(23)25-2)19-17(22)12-4-3-5-13(20)10-12/h3-10,15-16,20-21H,1-2H3,(H,19,22)
InChIKeyBYFSMXMCJFULFE-UHFFFAOYSA-N
XLogP1.41
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(pyridine-4-carbonylamino)propanoate
CID 84581693
methyl 3-hydroxy-2-(methoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 84581659
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138474448
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate
CID 135065759
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
CID 2526949
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 102399191
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate (CID 84582172) is methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate is COC(=O)C(NC(=O)c1cccc(O)c1)C(O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is BYFSMXMCJFULFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-24-14-8-6-11(7-9-14)16(21)15(18(23)25-2)19-17(22)12-4-3-5-13(20)10-12/h3-10,15-16,20-21H,1-2H3,(H,19,22).
What are the key properties of methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate?
methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 345.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 84582172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).