(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid

C18H22Cl3NO6 — CID 22828563

IUPAC(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
SMILESCCOC(=O)C(CCN(C(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H22Cl3NO6/c1-3-27-16(25)14(13-7-5-4-6-8-13)9-10-22(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
InChIKeyVRLHYVYOQSVWNW-NBFOIZRFSA-N
MW454.73 g/mol
LogP4.01
Rot. Bonds9

About (2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid

(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid (PubChem CID 22828563) has the molecular formula C18H22Cl3NO6 and a molecular weight of 454.73 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
PubChem CID22828563
Molecular FormulaC18H22Cl3NO6
Molecular Weight454.73 g/mol
Exact Mass453.05
IUPAC Name(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
SMILESCCOC(=O)C(CCN(C(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H22Cl3NO6/c1-3-27-16(25)14(13-7-5-4-6-8-13)9-10-22(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
InChIKeyVRLHYVYOQSVWNW-NBFOIZRFSA-N
XLogP4.01
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 ≤ 54.01
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)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
CID 13376527
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
ethyl 6-iodo-2-phenylheptanoate
CID 14968956
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenylbutanoate
CID 70546044
ethyl (2S)-2-phenylpropanoate
CID 7204861
2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
CID 21454891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid (CID 22828563) is (2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid is CCOC(=O)C(CCN(C(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid?
The InChIKey is VRLHYVYOQSVWNW-NBFOIZRFSA-N. The full InChI is InChI=1S/C18H22Cl3NO6/c1-3-27-16(25)14(13-7-5-4-6-8-13)9-10-22(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-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid?
(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid has a molecular weight of 454.73 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 22828563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).