(E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid

C16H22N2O5 — CID 175223659

IUPAC(E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid
SMILESCOc1cc(/C=C/CC(=O)O)c(N(C)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18(4)12-10-17-13(22-5)9-11(12)7-6-8-14(19)20/h6-7,9-10H,8H2,1-5H3,(H,19,20)/b7-6+
InChIKeyDTKHHQBGXHZWJH-VOTSOKGWSA-N
MW322.36 g/mol
LogP2.95
Rot. Bonds5

About (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid

(E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid (PubChem CID 175223659) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid
PubChem CID175223659
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid
SMILESCOc1cc(/C=C/CC(=O)O)c(N(C)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18(4)12-10-17-13(22-5)9-11(12)7-6-8-14(19)20/h6-7,9-10H,8H2,1-5H3,(H,19,20)/b7-6+
InChIKeyDTKHHQBGXHZWJH-VOTSOKGWSA-N
XLogP2.95
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid with MolForge

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Related Compounds

4-(6-methoxy-4-methyl-3-pyridinyl)but-3-enoic acid
CID 170483660
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
4-(6-amino-5-methoxycarbonyl-3-pyridinyl)but-3-enoic acid
CID 170484144
(E)-4-[4-(6-methoxy-3-pyridinyl)phenyl]but-3-enoic acid
CID 19926608
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 44558094
tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
CID 155583435
4-(6-methoxypyridazin-3-yl)but-3-enoic acid
CID 170483252
4-(2-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483350
tert-butyl N-methyl-N-[4-[2-(6-methyl-3-pyridinyl)ethenyl]phenyl]carbamate
CID 123401637
4-(6-amino-5-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483537
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
CID 71742918
tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate
CID 67194768

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid?
The IUPAC name of (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid (CID 175223659) is (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid.
What is the SMILES notation for (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid?
The canonical SMILES for (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid is COc1cc(/C=C/CC(=O)O)c(N(C)C(=O)OC(C)(C)C)cn1.
What is the InChIKey of (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid?
The InChIKey is DTKHHQBGXHZWJH-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18(4)12-10-17-13(22-5)9-11(12)7-6-8-14(19)20/h6-7,9-10H,8H2,1-5H3,(H,19,20)/b7-6+.
What are the key properties of (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid?
(E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]but-3-enoic acid is sourced from PubChem (CID 175223659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).