methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate

C17H18N2O5 — CID 131740234

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccncc1
InChIInChI=1S/C17H18N2O5/c1-23-16(21)15(10-12-2-4-14(20)5-3-12)19-17(22)24-11-13-6-8-18-9-7-13/h2-9,15,20H,10-11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyCIKKTKBIFZHBCW-HNNXBMFYSA-N
MW330.34 g/mol
LogP1.80
Rot. Bonds6

About methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate (PubChem CID 131740234) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate
PubChem CID131740234
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccncc1
InChIInChI=1S/C17H18N2O5/c1-23-16(21)15(10-12-2-4-14(20)5-3-12)19-17(22)24-11-13-6-8-18-9-7-13/h2-9,15,20H,10-11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyCIKKTKBIFZHBCW-HNNXBMFYSA-N
XLogP1.80
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
CID 169081526
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate (CID 131740234) is methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccncc1.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate?
The InChIKey is CIKKTKBIFZHBCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-23-16(21)15(10-12-2-4-14(20)5-3-12)19-17(22)24-11-13-6-8-18-9-7-13/h2-9,15,20H,10-11H2,1H3,(H,19,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate has a molecular weight of 330.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 131740234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).