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

C10H19NO4 — CID 106248300

IUPAC4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
SMILESCOCC(O)CCNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO4/c1-8(5-10(13)14)6-11-4-3-9(12)7-15-2/h5,9,11-12H,3-4,6-7H2,1-2H3,(H,13,14)
InChIKeyNXWRDOBYJFVBHR-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.00
Rot. Bonds8

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

4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid (PubChem CID 106248300) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
PubChem CID106248300
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
SMILESCOCC(O)CCNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO4/c1-8(5-10(13)14)6-11-4-3-9(12)7-15-2/h5,9,11-12H,3-4,6-7H2,1-2H3,(H,13,14)
InChIKeyNXWRDOBYJFVBHR-UHFFFAOYSA-N
XLogP0.00
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.00
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-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
CID 103245604
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
CID 103246877
N-tert-butyl-2-[(3-hydroxy-4-methoxybutyl)amino]acetamide
CID 106246865
N-(3-hydroxy-4-methoxybutyl)formamide
CID 106243326
4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol
CID 106246561
1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone
CID 114163624
(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
CID 103266314
methyl 3-[(3-hydroxy-4-methoxybutyl)amino]-2-methylpropanoate
CID 106246638
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251702
4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid
CID 103262424
4-[(1-methoxy-2-methylpropan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103264516

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid (CID 106248300) is 4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid is COCC(O)CCNCC(C)=CC(=O)O.
What is the InChIKey of 4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is NXWRDOBYJFVBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-8(5-10(13)14)6-11-4-3-9(12)7-15-2/h5,9,11-12H,3-4,6-7H2,1-2H3,(H,13,14).
What are the key properties of 4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid?
4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 106248300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).