(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid

C18H22Cl3NO6 — CID 13376527

IUPAC(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)O
InChIInChI=1S/C18H22Cl3NO6/c1-3-27-16(25)14(10-9-13-7-5-4-6-8-13)22(12(2)15(23)24)17(26)28-11-18(19,20)21/h4-8,12,14H,3,9-11H2,1-2H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyPQCCPHWZMNBDJK-JSGCOSHPSA-N
MW454.73 g/mol
LogP3.83
Rot. Bonds9

About (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid

(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid (PubChem CID 13376527) has the molecular formula C18H22Cl3NO6 and a molecular weight of 454.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
PubChem CID13376527
Molecular FormulaC18H22Cl3NO6
Molecular Weight454.73 g/mol
Exact Mass453.05
IUPAC Name(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)O
InChIInChI=1S/C18H22Cl3NO6/c1-3-27-16(25)14(10-9-13-7-5-4-6-8-13)22(12(2)15(23)24)17(26)28-11-18(19,20)21/h4-8,12,14H,3,9-11H2,1-2H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyPQCCPHWZMNBDJK-JSGCOSHPSA-N
XLogP3.83
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.73
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
CID 54202281
[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid
CID 87760550
(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
CID 22828563
ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate
CID 143057503
(4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine
CID 22838369
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid
CID 158421860
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 158306884
2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate
CID 102476943
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid (CID 13376527) is (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid is CCOC(=O)[C@H](CCc1ccccc1)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid?
The InChIKey is PQCCPHWZMNBDJK-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H22Cl3NO6/c1-3-27-16(25)14(10-9-13-7-5-4-6-8-13)22(12(2)15(23)24)17(26)28-11-18(19,20)21/h4-8,12,14H,3,9-11H2,1-2H3,(H,23,24)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid?
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid has a molecular weight of 454.73 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 13376527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).