3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H18N2O5 — CID 104985047

IUPAC3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C17H18N2O5/c1-23-15-8-7-13(10-18-15)9-14(16(20)21)19-17(22)24-11-12-5-3-2-4-6-12/h2-8,10,14H,9,11H2,1H3,(H,19,22)(H,20,21)
InChIKeySZKSKVOUQMUOSA-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.01
Rot. Bonds7

About 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104985047) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104985047
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C17H18N2O5/c1-23-15-8-7-13(10-18-15)9-14(16(20)21)19-17(22)24-11-12-5-3-2-4-6-12/h2-8,10,14H,9,11H2,1H3,(H,19,22)(H,20,21)
InChIKeySZKSKVOUQMUOSA-UHFFFAOYSA-N
XLogP2.01
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 26245375
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 104985047) is 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is COc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is SZKSKVOUQMUOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-23-15-8-7-13(10-18-15)9-14(16(20)21)19-17(22)24-11-12-5-3-2-4-6-12/h2-8,10,14H,9,11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104985047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).