(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid

C17H21Cl3N2O6 — CID 154345097

IUPAC(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H21Cl3N2O6/c18-17(19,20)11-28-16(26)22(13(14(23)24)8-4-5-9-21)15(25)27-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,21H2,(H,23,24)/t13-/m0/s1
InChIKeyCGLNJNQIMVVXAX-ZDUSSCGKSA-N
MW455.72 g/mol
LogP3.71
Rot. Bonds9

About (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid

(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid (PubChem CID 154345097) has the molecular formula C17H21Cl3N2O6 and a molecular weight of 455.72 g/mol. Its IUPAC name is (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
PubChem CID154345097
Molecular FormulaC17H21Cl3N2O6
Molecular Weight455.72 g/mol
Exact Mass454.05
IUPAC Name(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H21Cl3N2O6/c18-17(19,20)11-28-16(26)22(13(14(23)24)8-4-5-9-21)15(25)27-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,21H2,(H,23,24)/t13-/m0/s1
InChIKeyCGLNJNQIMVVXAX-ZDUSSCGKSA-N
XLogP3.71
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.72
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid
CID 77179098
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300
(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
CID 21363112
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid
CID 91365596
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate
CID 102476943
benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 21074486

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid (CID 154345097) is (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid is NCCCC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid?
The InChIKey is CGLNJNQIMVVXAX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21Cl3N2O6/c18-17(19,20)11-28-16(26)22(13(14(23)24)8-4-5-9-21)15(25)27-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,21H2,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid?
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid has a molecular weight of 455.72 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid is sourced from PubChem (CID 154345097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).