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

C23H22ClN3O5 — CID 14991336

IUPAC(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1cc(Cl)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C23H22ClN3O5/c1-13-10-18(24)17-11-14(2-7-19(17)26-13)12-25-16-5-3-15(4-6-16)22(30)27-20(23(31)32)8-9-21(28)29/h2-7,10-11,20,25H,8-9,12H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t20-/m0/s1
InChIKeyWYUZFANHEGPQLB-FQEVSTJZSA-N
MW455.90 g/mol
LogP3.86
Rot. Bonds9

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

(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14991336) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID14991336
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1cc(Cl)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C23H22ClN3O5/c1-13-10-18(24)17-11-14(2-7-19(17)26-13)12-25-16-5-3-15(4-6-16)22(30)27-20(23(31)32)8-9-21(28)29/h2-7,10-11,20,25H,8-9,12H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t20-/m0/s1
InChIKeyWYUZFANHEGPQLB-FQEVSTJZSA-N
XLogP3.86
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.86
H-Bond Donors ≤ 54
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)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 14991336) is (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is Cc1cc(Cl)c2cc(CNc3ccc(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)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is WYUZFANHEGPQLB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-13-10-18(24)17-11-14(2-7-19(17)26-13)12-25-16-5-3-15(4-6-16)22(30)27-20(23(31)32)8-9-21(28)29/h2-7,10-11,20,25H,8-9,12H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(4-chloro-2-methylquinolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 455.90 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 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)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14991336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).