(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid

C11H18F3NO4 — CID 121457049

IUPAC(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESC=CCCC(C)N[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO2.C2HF3O2/c1-4-5-6-7(2)10-8(3)9(11)12;3-2(4,5)1(6)7/h4,7-8,10H,1,5-6H2,2-3H3,(H,11,12);(H,6,7)/t7?,8-;/m0./s1
InChIKeyHIUDOHOGKJMYKD-MTICXXPYSA-N
MW285.26 g/mol
LogP2.04
Rot. Bonds6

About (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 121457049) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID121457049
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESC=CCCC(C)N[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO2.C2HF3O2/c1-4-5-6-7(2)10-8(3)9(11)12;3-2(4,5)1(6)7/h4,7-8,10H,1,5-6H2,2-3H3,(H,11,12);(H,6,7)/t7?,8-;/m0./s1
InChIKeyHIUDOHOGKJMYKD-MTICXXPYSA-N
XLogP2.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hex-5-en-2-ylamino)propanamide
CID 104581628
4-(hex-5-en-2-ylamino)pentan-1-ol
CID 104582956
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 166603904
(2S)-2-[[(2S)-hex-5-en-2-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 99628944
methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate
CID 104655556
3-(hex-5-en-2-ylamino)pentan-1-ol
CID 104582668
(2R)-2-[[(2S)-butan-2-yl]amino]propanoic acid
CID 93054816
(2S)-2-(hex-5-en-2-ylamino)-3-phenylpropan-1-ol
CID 102613780
2-[(2S)-hex-5-en-2-yl]propanedioic acid
CID 172869361
2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid
CID 122127883
(2S)-2-(pent-4-enylamino)propanoic acid
CID 83194010
2-(nonan-2-ylamino)propanoic acid
CID 61499682

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 121457049) is (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid is C=CCCC(C)N[C@@H](C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HIUDOHOGKJMYKD-MTICXXPYSA-N. The full InChI is InChI=1S/C9H17NO2.C2HF3O2/c1-4-5-6-7(2)10-8(3)9(11)12;3-2(4,5)1(6)7/h4,7-8,10H,1,5-6H2,2-3H3,(H,11,12);(H,6,7)/t7?,8-;/m0./s1.
What are the key properties of (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 285.26 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121457049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).