(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid

C9H13F3N2O3 — CID 140980371

IUPAC(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESC=CCN(C(=O)C(F)(F)F)C(C)[C@H](N)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-3-4-14(8(17)9(10,11)12)5(2)6(13)7(15)16/h3,5-6H,1,4,13H2,2H3,(H,15,16)/t5?,6-/m0/s1
InChIKeyXGQSZNFFDZJTIS-GDVGLLTNSA-N
MW254.21 g/mol
LogP0.36
Rot. Bonds5

About (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid

(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 140980371) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID140980371
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESC=CCN(C(=O)C(F)(F)F)C(C)[C@H](N)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-3-4-14(8(17)9(10,11)12)5(2)6(13)7(15)16/h3,5-6H,1,4,13H2,2H3,(H,15,16)/t5?,6-/m0/s1
InChIKeyXGQSZNFFDZJTIS-GDVGLLTNSA-N
XLogP0.36
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 18651668
methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride
CID 139836125
(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
CID 140980370
2-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258845
3,3,3-Trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 79791178
methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 139836126
2-[Methyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
CID 61816674
2-[Methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 61816885
3-[Ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 62825851
3-[Ethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
CID 62826401
2-Acetamido-3-[bis(prop-2-enyl)amino]propanoic acid
CID 64582917
3-[Ethyl-[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79278387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 140980371) is (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is C=CCN(C(=O)C(F)(F)F)C(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is XGQSZNFFDZJTIS-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-3-4-14(8(17)9(10,11)12)5(2)6(13)7(15)16/h3,5-6H,1,4,13H2,2H3,(H,15,16)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 254.21 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 140980371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).