methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate

C16H21Cl3N2O5 — CID 14780277

IUPACmethyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate
SMILESCOC(=O)[C@@H](N)CCCN(OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3N2O5/c1-24-14(22)13(20)8-5-9-21(15(23)25-11-16(17,18)19)26-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,20H2,1H3/t13-/m0/s1
InChIKeySMAUENPXZJWXRS-ZDUSSCGKSA-N
MW427.71 g/mol
LogP3.21
Rot. Bonds9

About methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate

methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate (PubChem CID 14780277) has the molecular formula C16H21Cl3N2O5 and a molecular weight of 427.71 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate
PubChem CID14780277
Molecular FormulaC16H21Cl3N2O5
Molecular Weight427.71 g/mol
Exact Mass426.05
IUPAC Namemethyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate
SMILESCOC(=O)[C@@H](N)CCCN(OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3N2O5/c1-24-14(22)13(20)8-5-9-21(15(23)25-11-16(17,18)19)26-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,20H2,1H3/t13-/m0/s1
InChIKeySMAUENPXZJWXRS-ZDUSSCGKSA-N
XLogP3.21
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
CID 162413768
2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate
CID 102476943
methyl 2-amino-5,5-difluoro-6-phenylhexanoate
CID 66939796
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
ethyl N-(2-phenylethyl)-N-phenylmethoxycarbamate
CID 125470333
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
2,2,2-trichloroethyl N-methoxy-N-phenylcarbamate
CID 132518639

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate?
The IUPAC name of methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate (CID 14780277) is methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate is COC(=O)[C@@H](N)CCCN(OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate?
The InChIKey is SMAUENPXZJWXRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21Cl3N2O5/c1-24-14(22)13(20)8-5-9-21(15(23)25-11-16(17,18)19)26-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,20H2,1H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate?
methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate has a molecular weight of 427.71 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 14780277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).