(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid

C21H28F3N3O5 — CID 123167675

IUPAC(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN1C(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H28F3N3O5/c1-21(2,3)32-19(29)26-13(7-12-8-16(23)17(24)10-15(12)22)9-18(28)25-11-14-5-4-6-27(14)20(30)31/h8,10,13-14H,4-7,9,11H2,1-3H3,(H,25,28)(H,26,29)(H,30,31)/t13-,14+/m1/s1
InChIKeyPJMZJMAVSODBQJ-KGLIPLIRSA-N
MW459.47 g/mol
LogP3.19
Rot. Bonds7

About (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 123167675) has the molecular formula C21H28F3N3O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID123167675
Molecular FormulaC21H28F3N3O5
Molecular Weight459.47 g/mol
Exact Mass459.20
IUPAC Name(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN1C(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H28F3N3O5/c1-21(2,3)32-19(29)26-13(7-12-8-16(23)17(24)10-15(12)22)9-18(28)25-11-14-5-4-6-27(14)20(30)31/h8,10,13-14H,4-7,9,11H2,1-3H3,(H,25,28)(H,26,29)(H,30,31)/t13-,14+/m1/s1
InChIKeyPJMZJMAVSODBQJ-KGLIPLIRSA-N
XLogP3.19
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
(2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid
CID 67377354
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 142688319
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300
tert-butyl N-[(2R)-4-[(2R)-2-benzyl-4-methyl-3-oxo-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 69290243
tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 143303284
tert-butyl N-[4-oxo-4-[5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123286775
tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 69137345
tert-butyl N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 56962685
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 123167675) is (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN1C(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PJMZJMAVSODBQJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H28F3N3O5/c1-21(2,3)32-19(29)26-13(7-12-8-16(23)17(24)10-15(12)22)9-18(28)25-11-14-5-4-6-27(14)20(30)31/h8,10,13-14H,4-7,9,11H2,1-3H3,(H,25,28)(H,26,29)(H,30,31)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 459.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123167675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).