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

C25H28N4O6 — CID 14991354

IUPAC(2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
SMILESCCN(Cc1ccc2nc(N)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H28N4O6/c1-3-29(14-15-4-9-19-18(12-15)21(35-2)13-22(26)27-19)17-7-5-16(6-8-17)24(32)28-20(25(33)34)10-11-23(30)31/h4-9,12-13,20H,3,10-11,14H2,1-2H3,(H2,26,27)(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1
InChIKeyCFOUPFQGKCCMHG-FQEVSTJZSA-N
MW480.52 g/mol
LogP2.90
Rot. Bonds11

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

(2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14991354) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
PubChem CID14991354
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name(2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
SMILESCCN(Cc1ccc2nc(N)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H28N4O6/c1-3-29(14-15-4-9-19-18(12-15)21(35-2)13-22(26)27-19)17-7-5-16(6-8-17)24(32)28-20(25(33)34)10-11-23(30)31/h4-9,12-13,20H,3,10-11,14H2,1-2H3,(H2,26,27)(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1
InChIKeyCFOUPFQGKCCMHG-FQEVSTJZSA-N
XLogP2.90
TPSA155.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid (CID 14991354) is (2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid is CCN(Cc1ccc2nc(N)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is CFOUPFQGKCCMHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-3-29(14-15-4-9-19-18(12-15)21(35-2)13-22(26)27-19)17-7-5-16(6-8-17)24(32)28-20(25(33)34)10-11-23(30)31/h4-9,12-13,20H,3,10-11,14H2,1-2H3,(H2,26,27)(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 480.52 g/mol, XLogP of 2.90, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-methoxyquinolin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14991354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).