ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate

C21H22ClNO5 — CID 135054702

IUPACethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate
SMILESCCOC(=O)[C@@H](O)[C@H](C)/C(=N/C(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5/c1-3-27-20(25)19(24)14(2)18(16-9-11-17(22)12-10-16)23-21(26)28-13-15-7-5-4-6-8-15/h4-12,14,19,24H,3,13H2,1-2H3/b23-18-/t14-,19+/m1/s1
InChIKeyKWJFDRIKOPXTEG-XXVYYJMBSA-N
MW403.86 g/mol
LogP4.03
Rot. Bonds7

About ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate

ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate (PubChem CID 135054702) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate.

Molecular Properties

Compound Nameethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate
PubChem CID135054702
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Nameethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate
SMILESCCOC(=O)[C@@H](O)[C@H](C)/C(=N/C(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5/c1-3-27-20(25)19(24)14(2)18(16-9-11-17(22)12-10-16)23-21(26)28-13-15-7-5-4-6-8-15/h4-12,14,19,24H,3,13H2,1-2H3/b23-18-/t14-,19+/m1/s1
InChIKeyKWJFDRIKOPXTEG-XXVYYJMBSA-N
XLogP4.03
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate
CID 135055215
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
CID 91114768
ethyl (2R,3R)-2-hydroxy-3-methyl-4-phenylpent-4-enoate
CID 122375941
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
ethyl N-[[1-(4-chlorophenyl)-2-hydroxy-2-phenylethylidene]amino]carbamate
CID 139609028
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate?
The IUPAC name of ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate (CID 135054702) is ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate.
What is the SMILES notation for ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate?
The canonical SMILES for ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate is CCOC(=O)[C@@H](O)[C@H](C)/C(=N/C(=O)OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate?
The InChIKey is KWJFDRIKOPXTEG-XXVYYJMBSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-3-27-20(25)19(24)14(2)18(16-9-11-17(22)12-10-16)23-21(26)28-13-15-7-5-4-6-8-15/h4-12,14,19,24H,3,13H2,1-2H3/b23-18-/t14-,19+/m1/s1.
What are the key properties of ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate?
ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate has a molecular weight of 403.86 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate is sourced from PubChem (CID 135054702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).