(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid

C9H17NO3 — CID 103254055

IUPAC(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
SMILESCOCC(N/C=C/C(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)8(6-13-3)10-5-4-9(11)12/h4-5,7-8,10H,6H2,1-3H3,(H,11,12)/b5-4+
InChIKeyFJALDCGKJVOZNB-SNAWJCMRSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds6

About (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid

(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid (PubChem CID 103254055) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
PubChem CID103254055
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
SMILESCOCC(N/C=C/C(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)8(6-13-3)10-5-4-9(11)12/h4-5,7-8,10H,6H2,1-3H3,(H,11,12)/b5-4+
InChIKeyFJALDCGKJVOZNB-SNAWJCMRSA-N
XLogP0.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
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-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77055930
(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
CID 103245347
N-[(2S)-1-methoxy-3-methylbutan-2-yl]acetamide
CID 167034901
N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053654
methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate
CID 106350939
(2S)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048182
2-methoxy-N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053483
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042
(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid
CID 106004062
3-hydroxy-4-[(1-methoxy-3-methylbutan-2-yl)amino]butanoic acid
CID 103254061
(2R)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 79010313
2-hydroxy-3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpropanoic acid
CID 104644611

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid (CID 103254055) is (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid is COCC(N/C=C/C(=O)O)C(C)C.
What is the InChIKey of (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid?
The InChIKey is FJALDCGKJVOZNB-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)8(6-13-3)10-5-4-9(11)12/h4-5,7-8,10H,6H2,1-3H3,(H,11,12)/b5-4+.
What are the key properties of (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid?
(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 103254055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).