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

C25H26ClN3O5 — CID 14991338

IUPAC(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
SMILESCCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H26ClN3O5/c1-3-29(14-16-4-9-21-19(13-16)20(26)12-15(2)27-21)18-7-5-17(6-8-18)24(32)28-22(25(33)34)10-11-23(30)31/h4-9,12-13,22H,3,10-11,14H2,1-2H3,(H,28,32)(H,30,31)(H,33,34)/t22-/m0/s1
InChIKeyICTQLABCGVBHMR-QFIPXVFZSA-N
MW483.95 g/mol
LogP4.27
Rot. Bonds10

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

(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14991338) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
PubChem CID14991338
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Name(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
SMILESCCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H26ClN3O5/c1-3-29(14-16-4-9-21-19(13-16)20(26)12-15(2)27-21)18-7-5-17(6-8-18)24(32)28-22(25(33)34)10-11-23(30)31/h4-9,12-13,22H,3,10-11,14H2,1-2H3,(H,28,32)(H,30,31)(H,33,34)/t22-/m0/s1
InChIKeyICTQLABCGVBHMR-QFIPXVFZSA-N
XLogP4.27
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.27
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-ethylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid (CID 14991338) is (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid is CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is ICTQLABCGVBHMR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-3-29(14-16-4-9-21-19(13-16)20(26)12-15(2)27-21)18-7-5-17(6-8-18)24(32)28-22(25(33)34)10-11-23(30)31/h4-9,12-13,22H,3,10-11,14H2,1-2H3,(H,28,32)(H,30,31)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 483.95 g/mol, XLogP of 4.27, 10 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-ethylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14991338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).