(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

C17H16F3N3O7 — CID 91132026

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(N[C@@H](CNC(=O)C(F)(F)F)C(=O)On1c(O)ccc1O)OCc1ccccc1
InChIInChI=1S/C17H16F3N3O7/c18-17(19,20)15(27)21-8-11(14(26)30-23-12(24)6-7-13(23)25)22-16(28)29-9-10-4-2-1-3-5-10/h1-7,11,24-25H,8-9H2,(H,21,27)(H,22,28)/t11-/m0/s1
InChIKeyFBBOEOYUTGORBL-NSHDSACASA-N
MW431.32 g/mol
LogP0.83
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 91132026) has the molecular formula C17H16F3N3O7 and a molecular weight of 431.32 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID91132026
Molecular FormulaC17H16F3N3O7
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(N[C@@H](CNC(=O)C(F)(F)F)C(=O)On1c(O)ccc1O)OCc1ccccc1
InChIInChI=1S/C17H16F3N3O7/c18-17(19,20)15(27)21-8-11(14(26)30-23-12(24)6-7-13(23)25)22-16(28)29-9-10-4-2-1-3-5-10/h1-7,11,24-25H,8-9H2,(H,21,27)(H,22,28)/t11-/m0/s1
InChIKeyFBBOEOYUTGORBL-NSHDSACASA-N
XLogP0.83
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
CID 91196548
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
CID 91354048
(2,5-dihydroxypyrrol-1-yl) (3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91406069
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123704557
(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-butoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53645750
(3-benzyl-2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53665379
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 53692145
(2,5-dihydroxypyrrol-1-yl) 2-oxo-3-(phenylmethoxymethyl)-1H-pyridine-4-carboxylate
CID 53720572
(2,5-Dihydroxypyrrol-1-yl) 4-(methylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 53725234
(2,5-Dihydroxypyrrol-1-yl) 2-[(4-nitrophenyl)methoxycarbonylamino]acetate
CID 53729266

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 91132026) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is O=C(N[C@@H](CNC(=O)C(F)(F)F)C(=O)On1c(O)ccc1O)OCc1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is FBBOEOYUTGORBL-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F3N3O7/c18-17(19,20)15(27)21-8-11(14(26)30-23-12(24)6-7-13(23)25)22-16(28)29-9-10-4-2-1-3-5-10/h1-7,11,24-25H,8-9H2,(H,21,27)(H,22,28)/t11-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 431.32 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 91132026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).