(2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid

C20H21Cl2NO6 — CID 53239927

IUPAC(2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid
SMILESCOCC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1
InChIKeyNTCBTNCWNRCBGX-YTQUADARSA-N
MW442.30 g/mol
LogP2.14
Rot. Bonds9

About (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid

(2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid (PubChem CID 53239927) has the molecular formula C20H21Cl2NO6 and a molecular weight of 442.30 g/mol. Its IUPAC name is (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid
PubChem CID53239927
Molecular FormulaC20H21Cl2NO6
Molecular Weight442.30 g/mol
Exact Mass441.07
IUPAC Name(2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid
SMILESCOCC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1
InChIKeyNTCBTNCWNRCBGX-YTQUADARSA-N
XLogP2.14
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid with MolForge

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Related Compounds

US10744104, Example 2N
CID 71525956
US10744104, Example 11-2
CID 86292749
US10744104, Example 5-14
CID 89543641
US10123984, Example 5-5
CID 137529933
US10123984, Example 5-13
CID 137529935
US10123984, Example 5-14
CID 137529936
US10123984, Example 5-15
CID 137529937
US10744104, Example 5-5
CID 155903302
US10744104, Example 5-13
CID 155903304
US10744104, Example 5-15
CID 155903305
US11547687, Example 5-13
CID 166638700
US11547687, Example 5-14
CID 166638701

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid?
The IUPAC name of (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid (CID 53239927) is (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid.
What is the SMILES notation for (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid?
The canonical SMILES for (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid is COCC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid?
The InChIKey is NTCBTNCWNRCBGX-YTQUADARSA-N. The full InChI is InChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1.
What are the key properties of (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid?
(2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid has a molecular weight of 442.30 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid is sourced from PubChem (CID 53239927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).