(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C18H19NO6 — CID 18638341

IUPAC(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C18H19NO6/c1-24-16-10-13(7-8-15(16)20)9-14(17(21)22)19-18(23)25-11-12-5-3-2-4-6-12/h2-8,10,14,20H,9,11H2,1H3,(H,19,23)(H,21,22)/t14-/m0/s1
InChIKeyFBEYOMGLASKCGX-AWEZNQCLSA-N
MW345.35 g/mol
LogP2.32
Rot. Bonds7

About (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 18638341) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID18638341
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C18H19NO6/c1-24-16-10-13(7-8-15(16)20)9-14(17(21)22)19-18(23)25-11-12-5-3-2-4-6-12/h2-8,10,14,20H,9,11H2,1H3,(H,19,23)(H,21,22)/t14-/m0/s1
InChIKeyFBEYOMGLASKCGX-AWEZNQCLSA-N
XLogP2.32
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139790262
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 18638341) is (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is COc1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)ccc1O.
What is the InChIKey of (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is FBEYOMGLASKCGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO6/c1-24-16-10-13(7-8-15(16)20)9-14(17(21)22)19-18(23)25-11-12-5-3-2-4-6-12/h2-8,10,14,20H,9,11H2,1H3,(H,19,23)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 345.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 18638341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).