(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide

C20H19ClN2O3 — CID 58433677

IUPAC(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccccc2)[C@H](C)O)cc1Cl
InChIInChI=1S/C20H19ClN2O3/c1-13(24)16(10-14-8-9-18(22-2)17(21)11-14)20(26)23-12-19(25)15-6-4-3-5-7-15/h3-9,11,13,16,24H,10,12H2,1H3,(H,23,26)/t13-,16+/m0/s1
InChIKeySFAKBDPUOOTXIR-XJKSGUPXSA-N
MW370.84 g/mol
LogP3.43
Rot. Bonds7

About (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide

(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide (PubChem CID 58433677) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide.

Molecular Properties

Compound Name(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
PubChem CID58433677
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccccc2)[C@H](C)O)cc1Cl
InChIInChI=1S/C20H19ClN2O3/c1-13(24)16(10-14-8-9-18(22-2)17(21)11-14)20(26)23-12-19(25)15-6-4-3-5-7-15/h3-9,11,13,16,24H,10,12H2,1H3,(H,23,26)/t13-,16+/m0/s1
InChIKeySFAKBDPUOOTXIR-XJKSGUPXSA-N
XLogP3.43
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide 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

(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433695
2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide
CID 58433586
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
(2S)-2-amino-N-phenacyl-3-phenylpropanamide
CID 54565286
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
(2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-phenacylpropanamide
CID 70863313
3-methyl-N-phenacylpentanamide
CID 114874845
N-phenacyl-2-propan-2-yloxyacetamide
CID 112602781
3-chloro-4-methyl-N-phenacylbenzamide
CID 64991400
(2S)-2-chloro-N-[2-(4-chlorophenyl)-2-oxoethyl]propanamide
CID 125485524
N-[(2-chlorophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 619799

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide?
The IUPAC name of (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide (CID 58433677) is (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide.
What is the SMILES notation for (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide?
The canonical SMILES for (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide is [C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccccc2)[C@H](C)O)cc1Cl.
What is the InChIKey of (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide?
The InChIKey is SFAKBDPUOOTXIR-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-13(24)16(10-14-8-9-18(22-2)17(21)11-14)20(26)23-12-19(25)15-6-4-3-5-7-15/h3-9,11,13,16,24H,10,12H2,1H3,(H,23,26)/t13-,16+/m0/s1.
What are the key properties of (2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide?
(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide has a molecular weight of 370.84 g/mol, XLogP of 3.43, 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-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide is sourced from PubChem (CID 58433677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).