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

C17H24ClNO5 — CID 67222971

IUPACtert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate
SMILESCc1ccc(N(CCCl)C(=O)[C@H](O)[C@@H](O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24ClNO5/c1-11-5-7-12(8-6-11)19(10-9-18)15(22)13(20)14(21)16(23)24-17(2,3)4/h5-8,13-14,20-21H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyFHUQGDGQZCDITH-ZIAGYGMSSA-N
MW357.83 g/mol
LogP1.63
Rot. Bonds6

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

tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate (PubChem CID 67222971) has the molecular formula C17H24ClNO5 and a molecular weight of 357.83 g/mol. Its IUPAC name is tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate
PubChem CID67222971
Molecular FormulaC17H24ClNO5
Molecular Weight357.83 g/mol
Exact Mass357.13
IUPAC Nametert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate
SMILESCc1ccc(N(CCCl)C(=O)[C@H](O)[C@@H](O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24ClNO5/c1-11-5-7-12(8-6-11)19(10-9-18)15(22)13(20)14(21)16(23)24-17(2,3)4/h5-8,13-14,20-21H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyFHUQGDGQZCDITH-ZIAGYGMSSA-N
XLogP1.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R)-4-[4-chloro-N-(2-chloroethyl)anilino]-2,3-dihydroxy-4-oxobutanoate
CID 67223250
tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate
CID 67033352
N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide
CID 76717361
N-(2-chloroethyl)-N-(4-methylphenyl)carbamate
CID 57353360
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
[(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate
CID 87314867
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate
CID 15614986
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
(2R)-2-amino-N-ethyl-N-(4-methylphenyl)propanamide
CID 78979225
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate?
The IUPAC name of tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate (CID 67222971) is tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate is Cc1ccc(N(CCCl)C(=O)[C@H](O)[C@@H](O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate?
The InChIKey is FHUQGDGQZCDITH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24ClNO5/c1-11-5-7-12(8-6-11)19(10-9-18)15(22)13(20)14(21)16(23)24-17(2,3)4/h5-8,13-14,20-21H,9-10H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate?
tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate has a molecular weight of 357.83 g/mol, XLogP of 1.63, 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-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 67222971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).