(E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid

C11H19NO2 — CID 79895997

IUPAC(E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid
SMILESCC(C)CCN(/C=C/C(=O)O)C1CC1
InChIInChI=1S/C11H19NO2/c1-9(2)5-7-12(10-3-4-10)8-6-11(13)14/h6,8-10H,3-5,7H2,1-2H3,(H,13,14)/b8-6+
InChIKeyOJGFVWPRKZSMAW-SOFGYWHQSA-N
MW197.28 g/mol
LogP2.10
Rot. Bonds6

About (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid

(E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid (PubChem CID 79895997) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid
PubChem CID79895997
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid
SMILESCC(C)CCN(/C=C/C(=O)O)C1CC1
InChIInChI=1S/C11H19NO2/c1-9(2)5-7-12(10-3-4-10)8-6-11(13)14/h6,8-10H,3-5,7H2,1-2H3,(H,13,14)/b8-6+
InChIKeyOJGFVWPRKZSMAW-SOFGYWHQSA-N
XLogP2.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[piperidin-4-yl(propyl)amino]prop-2-enoic acid
CID 79896585
3-[bis(2-methylpropyl)amino]prop-2-enoic acid
CID 79896068
(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid
CID 54874958
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
4-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 78951224
2-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-3-methylbutanoic acid
CID 78974415
2-[carboxymethyl-[cyclopropyl(3-methylbutyl)carbamoyl]amino]acetic acid
CID 78947635
cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93377490
2-bromo-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 63679316
2-[cyclopropyl-[methyl(3-methylbutyl)carbamoyl]amino]acetic acid
CID 54984189
2-[[[cyclopropyl(3-methylbutyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 79004991
3-[cyclopropyl-[methyl(3-methylbutyl)carbamoyl]amino]propanoic acid
CID 61429269

Frequently Asked Questions

What is the IUPAC name of (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid (CID 79895997) is (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid is CC(C)CCN(/C=C/C(=O)O)C1CC1.
What is the InChIKey of (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid?
The InChIKey is OJGFVWPRKZSMAW-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)5-7-12(10-3-4-10)8-6-11(13)14/h6,8-10H,3-5,7H2,1-2H3,(H,13,14)/b8-6+.
What are the key properties of (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid?
(E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid is sourced from PubChem (CID 79895997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).