2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid

C9H17NO2 — CID 43468783

IUPAC2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid
SMILESC/C=C/CNC(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-8(7(2)3)9(11)12/h4-5,7-8,10H,6H2,1-3H3,(H,11,12)/b5-4+
InChIKeyXPUZYPFZEZCSDA-SNAWJCMRSA-N
MW171.24 g/mol
LogP1.26
Rot. Bonds5

About 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid

2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid (PubChem CID 43468783) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid
PubChem CID43468783
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid
SMILESC/C=C/CNC(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-8(7(2)3)9(11)12/h4-5,7-8,10H,6H2,1-3H3,(H,11,12)/b5-4+
InChIKeyXPUZYPFZEZCSDA-SNAWJCMRSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-2-(propylamino)butanoic acid
CID 16769213
N-Acryloyl-L-valine
CID 36690100
Prenylalanine
CID 83192655
3-methyl-2-(prop-2-enoylamino)butanoic Acid
CID 3320462
2-(Isopropylamino)-3-methylbutanoic acid
CID 13778605
methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate
CID 10313308
N-(2-methylbut-3-en-2-yl)valine
CID 10535522
(2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid
CID 54358626
N-vinylacetyl-l-valine
CID 62678159
Diallyl(isopropylcarboxymethyl)methylammonium chloride
CID 129812512
methyl (2R)-3-methyl-2-(prop-2-enylamino)butanoate
CID 21636726
(S)-2-(Propylamino)-3-methylbutanoic acid
CID 10516373

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid (CID 43468783) is 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid is C/C=C/CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid?
The InChIKey is XPUZYPFZEZCSDA-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-10-8(7(2)3)9(11)12/h4-5,7-8,10H,6H2,1-3H3,(H,11,12)/b5-4+.
What are the key properties of 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid?
2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43468783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).