(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide

C21H20Cl2N2O3 — CID 58433695

IUPAC(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(Cl)cc2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-12-15(6-9-18(24-3)20(12)23)10-17(13(2)26)21(28)25-11-19(27)14-4-7-16(22)8-5-14/h4-9,13,17,26H,10-11H2,1-2H3,(H,25,28)/t13-,17+/m0/s1
InChIKeyVFSBYCVMANGQBO-SUMWQHHRSA-N
MW419.31 g/mol
LogP4.39
Rot. Bonds7

About (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide

(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide (PubChem CID 58433695) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
PubChem CID58433695
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(Cl)cc2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-12-15(6-9-18(24-3)20(12)23)10-17(13(2)26)21(28)25-11-19(27)14-4-7-16(22)8-5-14/h4-9,13,17,26H,10-11H2,1-2H3,(H,25,28)/t13-,17+/m0/s1
InChIKeyVFSBYCVMANGQBO-SUMWQHHRSA-N
XLogP4.39
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433633
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide
CID 58433733
2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
CID 159796867
(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane
CID 158529027
(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
CID 58433677
(2S)-2-chloro-N-[2-(4-chlorophenyl)-2-oxoethyl]propanamide
CID 125485524
4-cyanobenzohydrazide;(2R,3R)-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanamide;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;methane
CID 161141567
N-[2-(4-chlorophenyl)-2-oxoethyl]-2-ethylbutanamide
CID 94278694
4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
CID 160502341
2-methyl-N-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]propanamide
CID 94266974
N-[2-(4-chlorophenyl)-2-oxoethyl]-2-ethoxyacetamide
CID 21290714
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 94262490

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide?
The IUPAC name of (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide (CID 58433695) is (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide.
What is the SMILES notation for (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide?
The canonical SMILES for (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide is [C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(Cl)cc2)[C@H](C)O)c(C)c1Cl.
What is the InChIKey of (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide?
The InChIKey is VFSBYCVMANGQBO-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-12-15(6-9-18(24-3)20(12)23)10-17(13(2)26)21(28)25-11-19(27)14-4-7-16(22)8-5-14/h4-9,13,17,26H,10-11H2,1-2H3,(H,25,28)/t13-,17+/m0/s1.
What are the key properties of (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide?
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide has a molecular weight of 419.31 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide is sourced from PubChem (CID 58433695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).