(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C27H35F3N2O8 — CID 68583965

IUPAC(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H](NC[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)O)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N2O6.C2HF3O2/c1-17(2)12-20(27-25(30)33-16-18-8-6-5-7-9-18)15-26-21(24(28)29)13-19-10-11-22(31-3)23(14-19)32-4;3-2(4,5)1(6)7/h5-11,14,17,20-21,26H,12-13,15-16H2,1-4H3,(H,27,30)(H,28,29);(H,6,7)/t20-,21+;/m1./s1
InChIKeyBAWUUYNYPHIBMQ-BHDTVMLSSA-N
MW572.58 g/mol
LogP4.26
Rot. Bonds13

About (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68583965) has the molecular formula C27H35F3N2O8 and a molecular weight of 572.58 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID68583965
Molecular FormulaC27H35F3N2O8
Molecular Weight572.58 g/mol
Exact Mass572.23
IUPAC Name(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H](NC[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)O)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N2O6.C2HF3O2/c1-17(2)12-20(27-25(30)33-16-18-8-6-5-7-9-18)15-26-21(24(28)29)13-19-10-11-22(31-3)23(14-19)32-4;3-2(4,5)1(6)7/h5-11,14,17,20-21,26H,12-13,15-16H2,1-4H3,(H,27,30)(H,28,29);(H,6,7)/t20-,21+;/m1./s1
InChIKeyBAWUUYNYPHIBMQ-BHDTVMLSSA-N
XLogP4.26
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.58
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid
CID 59336735
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
CID 70049941
methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 154974090
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 4712524

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 68583965) is (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is COc1ccc(C[C@H](NC[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)O)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BAWUUYNYPHIBMQ-BHDTVMLSSA-N. The full InChI is InChI=1S/C25H34N2O6.C2HF3O2/c1-17(2)12-20(27-25(30)33-16-18-8-6-5-7-9-18)15-26-21(24(28)29)13-19-10-11-22(31-3)23(14-19)32-4;3-2(4,5)1(6)7/h5-11,14,17,20-21,26H,12-13,15-16H2,1-4H3,(H,27,30)(H,28,29);(H,6,7)/t20-,21+;/m1./s1.
What are the key properties of (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 572.58 g/mol, XLogP of 4.26, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68583965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).