2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid

C9H17NO4 — CID 106248282

IUPAC2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCCC(O)COC)C(=O)O
InChIInChI=1S/C9H17NO4/c1-7(9(12)13)5-10-4-3-8(11)6-14-2/h8,10-11H,1,3-6H2,2H3,(H,12,13)
InChIKeyGDGIQZKNUKDQKY-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.39
Rot. Bonds8

About 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid

2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid (PubChem CID 106248282) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
PubChem CID106248282
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCCC(O)COC)C(=O)O
InChIInChI=1S/C9H17NO4/c1-7(9(12)13)5-10-4-3-8(11)6-14-2/h8,10-11H,1,3-6H2,2H3,(H,12,13)
InChIKeyGDGIQZKNUKDQKY-UHFFFAOYSA-N
XLogP-0.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
CID 106248300
N-tert-butyl-2-[(3-hydroxy-4-methoxybutyl)amino]acetamide
CID 106246865
2-[[2-(2-methylpropoxy)ethylamino]methyl]prop-2-enoic acid
CID 103267625
2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid
CID 103245619
1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone
CID 114163624
N-(3-hydroxy-4-methoxybutyl)formamide
CID 106243326
4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol
CID 106246561
2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid
CID 106162293
methyl 3-[(3-hydroxy-4-methoxybutyl)amino]-2-methylpropanoate
CID 106246638
N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide
CID 106247858
N-ethyl-3-[(3-hydroxy-4-methoxybutyl)amino]propanamide
CID 106246679
2-[(3-hydroxy-4-methoxybutyl)amino]-N-(oxan-4-yl)acetamide
CID 106246683

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid (CID 106248282) is 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid is C=C(CNCCC(O)COC)C(=O)O.
What is the InChIKey of 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid?
The InChIKey is GDGIQZKNUKDQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-7(9(12)13)5-10-4-3-8(11)6-14-2/h8,10-11H,1,3-6H2,2H3,(H,12,13).
What are the key properties of 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid?
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 106248282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).