methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C19H21NO5 — CID 67401665

IUPACmethyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(CO)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-24-18(22)17(11-14-7-9-15(12-21)10-8-14)20-19(23)25-13-16-5-3-2-4-6-16/h2-10,17,21H,11-13H2,1H3,(H,20,23)
InChIKeyLDUWNTJHCAJKAO-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.19
Rot. Bonds7

About methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 67401665) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID67401665
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(CO)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-24-18(22)17(11-14-7-9-15(12-21)10-8-14)20-19(23)25-13-16-5-3-2-4-6-16/h2-10,17,21H,11-13H2,1H3,(H,20,23)
InChIKeyLDUWNTJHCAJKAO-UHFFFAOYSA-N
XLogP2.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 10927865
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 67401665) is methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(Cc1ccc(CO)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LDUWNTJHCAJKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-24-18(22)17(11-14-7-9-15(12-21)10-8-14)20-19(23)25-13-16-5-3-2-4-6-16/h2-10,17,21H,11-13H2,1H3,(H,20,23).
What are the key properties of methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 343.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 67401665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).