4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid

C10H19NO3 — CID 103245604

IUPAC4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
SMILESCOCC(C)CNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO3/c1-8(4-10(12)13)5-11-6-9(2)7-14-3/h4,9,11H,5-7H2,1-3H3,(H,12,13)
InChIKeyAFSCDTINTFUNOE-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.89
Rot. Bonds7

About 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid

4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid (PubChem CID 103245604) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
PubChem CID103245604
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
SMILESCOCC(C)CNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO3/c1-8(4-10(12)13)5-11-6-9(2)7-14-3/h4,9,11H,5-7H2,1-3H3,(H,12,13)
InChIKeyAFSCDTINTFUNOE-UHFFFAOYSA-N
XLogP0.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid
CID 103245619
3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
CID 103246877
3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid
CID 103246512
2-acetamido-3-[(3-methoxy-2-methylpropyl)amino]propanoic acid
CID 64582080
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
4-[(1-methoxy-2-methylpropan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103264516
(E)-4-(2-methoxyethoxy)-3-methylbut-2-enoic acid
CID 63775244
methyl N-(3-methoxy-2-methylpropyl)carbamate
CID 115593989
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
CID 103256112
2-formamido-5-methoxy-4-methylpentanoic acid
CID 116502113

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid (CID 103245604) is 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid is COCC(C)CNCC(C)=CC(=O)O.
What is the InChIKey of 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is AFSCDTINTFUNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(4-10(12)13)5-11-6-9(2)7-14-3/h4,9,11H,5-7H2,1-3H3,(H,12,13).
What are the key properties of 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid?
4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103245604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).