methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate

C20H24ClNO5 — CID 102178402

IUPACmethyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@@H](C)[C@H](Nc1ccc(OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO5/c1-12(18(23)19(24)20(25)27-3)17(13-4-6-14(21)7-5-13)22-15-8-10-16(26-2)11-9-15/h4-12,17-19,22-24H,1-3H3/t12-,17-,18-,19+/m0/s1
InChIKeyCPXXPBPHAANXJZ-OZOSWLFCSA-N
MW393.87 g/mol
LogP3.03
Rot. Bonds8

About methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate

methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate (PubChem CID 102178402) has the molecular formula C20H24ClNO5 and a molecular weight of 393.87 g/mol. Its IUPAC name is methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate
PubChem CID102178402
Molecular FormulaC20H24ClNO5
Molecular Weight393.87 g/mol
Exact Mass393.13
IUPAC Namemethyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@@H](C)[C@H](Nc1ccc(OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO5/c1-12(18(23)19(24)20(25)27-3)17(13-4-6-14(21)7-5-13)22-15-8-10-16(26-2)11-9-15/h4-12,17-19,22-24H,1-3H3/t12-,17-,18-,19+/m0/s1
InChIKeyCPXXPBPHAANXJZ-OZOSWLFCSA-N
XLogP3.03
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
3-(4-chlorophenyl)-3-(4-methoxyanilino)-2-methylpropan-1-ol
CID 72751636
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
(3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one
CID 102167729
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
CID 101373003
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 18137531
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(4-methoxyphenyl)acetamide
CID 9335614
2-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)acetamide
CID 81146886
methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate
CID 102495983

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate?
The IUPAC name of methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate (CID 102178402) is methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate.
What is the SMILES notation for methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate?
The canonical SMILES for methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate is COC(=O)[C@H](O)[C@@H](O)[C@@H](C)[C@H](Nc1ccc(OC)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate?
The InChIKey is CPXXPBPHAANXJZ-OZOSWLFCSA-N. The full InChI is InChI=1S/C20H24ClNO5/c1-12(18(23)19(24)20(25)27-3)17(13-4-6-14(21)7-5-13)22-15-8-10-16(26-2)11-9-15/h4-12,17-19,22-24H,1-3H3/t12-,17-,18-,19+/m0/s1.
What are the key properties of methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate?
methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate has a molecular weight of 393.87 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate is sourced from PubChem (CID 102178402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).