tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate

C16H21Cl2NO5 — CID 67223250

IUPACtert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@@H](O)C(=O)N(CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C16H21Cl2NO5/c1-16(2,3)24-15(23)13(21)12(20)14(22)19(9-8-17)11-6-4-10(18)5-7-11/h4-7,12-13,20-21H,8-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyLGLZAYXXFJRJHK-CHWSQXEVSA-N
MW378.25 g/mol
LogP1.98
Rot. Bonds6

About tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate

tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate (PubChem CID 67223250) has the molecular formula C16H21Cl2NO5 and a molecular weight of 378.25 g/mol. Its IUPAC name is tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate
PubChem CID67223250
Molecular FormulaC16H21Cl2NO5
Molecular Weight378.25 g/mol
Exact Mass377.08
IUPAC Nametert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@@H](O)C(=O)N(CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C16H21Cl2NO5/c1-16(2,3)24-15(23)13(21)12(20)14(22)19(9-8-17)11-6-4-10(18)5-7-11/h4-7,12-13,20-21H,8-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyLGLZAYXXFJRJHK-CHWSQXEVSA-N
XLogP1.98
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate
CID 67222971
tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate
CID 67033352
N-(2-aminoethyl)-N-(4-chlorophenyl)-2-methylpropanamide
CID 28769527
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
[(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate
CID 87314867
tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate
CID 64689110
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454
N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide
CID 76717361
(4-chlorophenyl)-(3-chloropropyl)carbamic acid
CID 68525676

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate?
The IUPAC name of tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate (CID 67223250) is tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate is CC(C)(C)OC(=O)[C@H](O)[C@@H](O)C(=O)N(CCCl)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate?
The InChIKey is LGLZAYXXFJRJHK-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21Cl2NO5/c1-16(2,3)24-15(23)13(21)12(20)14(22)19(9-8-17)11-6-4-10(18)5-7-11/h4-7,12-13,20-21H,8-9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate?
tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate has a molecular weight of 378.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 67223250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).