(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid

C19H26F3NO6 — CID 159062174

IUPAC(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO4.C2HF3O2/c1-5-18(16(21)22-17(2,3)4)14(12-15(19)20)11-13-9-7-6-8-10-13;3-2(4,5)1(6)7/h6-10,14H,5,11-12H2,1-4H3,(H,19,20);(H,6,7)/t14-;/m1./s1
InChIKeyJYPLXXFMTYEDKO-PFEQFJNWSA-N
MW421.41 g/mol
LogP3.96
Rot. Bonds6

About (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid

(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 159062174) has the molecular formula C19H26F3NO6 and a molecular weight of 421.41 g/mol. Its IUPAC name is (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID159062174
Molecular FormulaC19H26F3NO6
Molecular Weight421.41 g/mol
Exact Mass421.17
IUPAC Name(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO4.C2HF3O2/c1-5-18(16(21)22-17(2,3)4)14(12-15(19)20)11-13-9-7-6-8-10-13;3-2(4,5)1(6)7/h6-10,14H,5,11-12H2,1-4H3,(H,19,20);(H,6,7)/t14-;/m1./s1
InChIKeyJYPLXXFMTYEDKO-PFEQFJNWSA-N
XLogP3.96
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 15433160
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
CID 87963994
tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 21221772
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate
CID 54376676
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid (CID 159062174) is (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid is CCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JYPLXXFMTYEDKO-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H25NO4.C2HF3O2/c1-5-18(16(21)22-17(2,3)4)14(12-15(19)20)11-13-9-7-6-8-10-13;3-2(4,5)1(6)7/h6-10,14H,5,11-12H2,1-4H3,(H,19,20);(H,6,7)/t14-;/m1./s1.
What are the key properties of (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid?
(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 421.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159062174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).