2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid

C19H29N3O5 — CID 173378553

IUPAC2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid
SMILESCC(C)COC(C)ONC(=O)C=Cc1ccc(CNC(C)(C)C(=O)O)cn1
InChIInChI=1S/C19H29N3O5/c1-13(2)12-26-14(3)27-22-17(23)9-8-16-7-6-15(10-20-16)11-21-19(4,5)18(24)25/h6-10,13-14,21H,11-12H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyQIQPWZPIOLDADO-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.11
Rot. Bonds11

About 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid

2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid (PubChem CID 173378553) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid
PubChem CID173378553
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid
SMILESCC(C)COC(C)ONC(=O)C=Cc1ccc(CNC(C)(C)C(=O)O)cn1
InChIInChI=1S/C19H29N3O5/c1-13(2)12-26-14(3)27-22-17(23)9-8-16-7-6-15(10-20-16)11-21-19(4,5)18(24)25/h6-10,13-14,21H,11-12H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyQIQPWZPIOLDADO-UHFFFAOYSA-N
XLogP2.11
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide
CID 59145612
[[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate
CID 123548557
2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 166288990
methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate
CID 159733705
2-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 115127961
2-[(4-ethoxyphenyl)methylamino]-2-methylpropanoic acid
CID 65263874
2-methyl-2-[(4-phenylphenyl)methylamino]propanoic acid
CID 65265422
methyl (E)-3-(5-ethyl-2-pyridinyl)prop-2-enoate
CID 5373640
(2S)-2-(2-methylpropoxy)-N-[(6-methyl-3-pyridinyl)methyl]propanamide
CID 94182165
2-[(2-tert-butylpyrimidin-5-yl)methylamino]-2-methylpropanamide
CID 114276605
tert-butyl 2-[(6-methyl-3-pyridinyl)methylamino]propanoate
CID 64687344
2-(furan-3-ylmethylamino)-2-methylpropanoic acid
CID 83171452

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid (CID 173378553) is 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid is CC(C)COC(C)ONC(=O)C=Cc1ccc(CNC(C)(C)C(=O)O)cn1.
What is the InChIKey of 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid?
The InChIKey is QIQPWZPIOLDADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-13(2)12-26-14(3)27-22-17(23)9-8-16-7-6-15(10-20-16)11-21-19(4,5)18(24)25/h6-10,13-14,21H,11-12H2,1-5H3,(H,22,23)(H,24,25).
What are the key properties of 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid?
2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid has a molecular weight of 379.46 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 173378553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).