N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide

C20H19ClIN3O3 — CID 58433733

IUPACN'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(I)cc2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C20H19ClIN3O3/c1-11-14(6-9-17(23-3)18(11)21)10-16(12(2)26)20(28)25-24-19(27)13-4-7-15(22)8-5-13/h4-9,12,16,26H,10H2,1-2H3,(H,24,27)(H,25,28)/t12-,16+/m0/s1
InChIKeyUNZFOCVNNDPIBY-BLLLJJGKSA-N
MW511.75 g/mol
LogP3.80
Rot. Bonds5

About N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide

N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide (PubChem CID 58433733) has the molecular formula C20H19ClIN3O3 and a molecular weight of 511.75 g/mol. Its IUPAC name is N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide.

Molecular Properties

Compound NameN'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide
PubChem CID58433733
Molecular FormulaC20H19ClIN3O3
Molecular Weight511.75 g/mol
Exact Mass511.02
IUPAC NameN'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(I)cc2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C20H19ClIN3O3/c1-11-14(6-9-17(23-3)18(11)21)10-16(12(2)26)20(28)25-24-19(27)13-4-7-15(22)8-5-13/h4-9,12,16,26H,10H2,1-2H3,(H,24,27)(H,25,28)/t12-,16+/m0/s1
InChIKeyUNZFOCVNNDPIBY-BLLLJJGKSA-N
XLogP3.80
TPSA82.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.75
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide
CID 58433514
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide
CID 58433719
(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433633
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid
CID 58433526
tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide
CID 123240104
2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide
CID 58433586
(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine
CID 158446013
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-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
azane;(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide;4-cyanobenzamide
CID 161285709
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid
CID 58433537
(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
CID 58433677

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide?
The IUPAC name of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide (CID 58433733) is N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide.
What is the SMILES notation for N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide?
The canonical SMILES for N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide is [C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(I)cc2)[C@H](C)O)c(C)c1Cl.
What is the InChIKey of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide?
The InChIKey is UNZFOCVNNDPIBY-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H19ClIN3O3/c1-11-14(6-9-17(23-3)18(11)21)10-16(12(2)26)20(28)25-24-19(27)13-4-7-15(22)8-5-13/h4-9,12,16,26H,10H2,1-2H3,(H,24,27)(H,25,28)/t12-,16+/m0/s1.
What are the key properties of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide?
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide has a molecular weight of 511.75 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide is sourced from PubChem (CID 58433733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).