(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

C24H24ClN3O5 — CID 14991337

IUPAC(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1cc(Cl)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C24H24ClN3O5/c1-14-11-19(25)18-12-15(3-8-20(18)26-14)13-28(2)17-6-4-16(5-7-17)23(31)27-21(24(32)33)9-10-22(29)30/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)/t21-/m0/s1
InChIKeyLKUCDSDYBXYXRP-NRFANRHFSA-N
MW469.93 g/mol
LogP3.88
Rot. Bonds9

About (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14991337) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
PubChem CID14991337
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC Name(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1cc(Cl)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C24H24ClN3O5/c1-14-11-19(25)18-12-15(3-8-20(18)26-14)13-28(2)17-6-4-16(5-7-17)23(31)27-21(24(32)33)9-10-22(29)30/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)/t21-/m0/s1
InChIKeyLKUCDSDYBXYXRP-NRFANRHFSA-N
XLogP3.88
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (CID 14991337) is (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid is Cc1cc(Cl)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1.
What is the InChIKey of (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is LKUCDSDYBXYXRP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-14-11-19(25)18-12-15(3-8-20(18)26-14)13-28(2)17-6-4-16(5-7-17)23(31)27-21(24(32)33)9-10-22(29)30/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 469.93 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14991337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).