(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine

C29H29Cl2NO8 — CID 69033788

IUPAC(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine
SMILESCNC(C)c1cc(Cl)cc(Cl)c1.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C9H11Cl2N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-6(12-2)7-3-8(10)5-9(11)4-7/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);3-6,12H,1-2H3/t15-,16-;/m1./s1
InChIKeyREGJPBBFQVPNSM-QNBGGDODSA-N
MW590.46 g/mol
LogP5.50
Rot. Bonds9

About (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine (PubChem CID 69033788) has the molecular formula C29H29Cl2NO8 and a molecular weight of 590.46 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine
PubChem CID69033788
Molecular FormulaC29H29Cl2NO8
Molecular Weight590.46 g/mol
Exact Mass589.13
IUPAC Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine
SMILESCNC(C)c1cc(Cl)cc(Cl)c1.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C9H11Cl2N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-6(12-2)7-3-8(10)5-9(11)4-7/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);3-6,12H,1-2H3/t15-,16-;/m1./s1
InChIKeyREGJPBBFQVPNSM-QNBGGDODSA-N
XLogP5.50
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.46
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine 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

3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 166991014
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126387990
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301283
(2S,3R)-4-(2-iodoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385885
(2R,3R)-4-(2-bromoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126392911
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
CID 69400823
(2R,3R)-4-(2-methoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126391136
(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126381769

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine?
The IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine (CID 69033788) is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine is CNC(C)c1cc(Cl)cc(Cl)c1.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine?
The InChIKey is REGJPBBFQVPNSM-QNBGGDODSA-N. The full InChI is InChI=1S/C20H18O8.C9H11Cl2N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-6(12-2)7-3-8(10)5-9(11)4-7/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);3-6,12H,1-2H3/t15-,16-;/m1./s1.
What are the key properties of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine?
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine has a molecular weight of 590.46 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 69033788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).