methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C14H13F3N2O4 — CID 11099560

IUPACmethyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-23-12(21)11(19-13(22)14(15,16)17)4-7-6-18-10-3-2-8(20)5-9(7)10/h2-3,5-6,11,18,20H,4H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyZSPYAEJHEQODJU-NSHDSACASA-N
MW330.26 g/mol
LogP1.64
Rot. Bonds4

About methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 11099560) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID11099560
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Namemethyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-23-12(21)11(19-13(22)14(15,16)17)4-7-6-18-10-3-2-8(20)5-9(7)10/h2-3,5-6,11,18,20H,4H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyZSPYAEJHEQODJU-NSHDSACASA-N
XLogP1.64
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087532
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087627
3-(5-hydroxy-1H-indol-3-yl)-N,2-dimethylpropanamide
CID 166672970
methyl 2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 21027337
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl fluoride
CID 144798694
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 11099560) is methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is ZSPYAEJHEQODJU-NSHDSACASA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-23-12(21)11(19-13(22)14(15,16)17)4-7-6-18-10-3-2-8(20)5-9(7)10/h2-3,5-6,11,18,20H,4H2,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 330.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 11099560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).