1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate

C20H27N3O4 — CID 149437582

IUPAC1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate
SMILESCN[C@@H](CCC(N)C(=O)OC(C)(C)C)C(=O)Oc1cnc2ccccc2c1
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-18(24)15(21)9-10-17(22-4)19(25)26-14-11-13-7-5-6-8-16(13)23-12-14/h5-8,11-12,15,17,22H,9-10,21H2,1-4H3/t15?,17-/m0/s1
InChIKeyWUSGYDOTMDOGME-LWKPJOBUSA-N
MW373.45 g/mol
LogP2.18
Rot. Bonds7

About 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate

1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate (PubChem CID 149437582) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate
PubChem CID149437582
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate
SMILESCN[C@@H](CCC(N)C(=O)OC(C)(C)C)C(=O)Oc1cnc2ccccc2c1
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-18(24)15(21)9-10-17(22-4)19(25)26-14-11-13-7-5-6-8-16(13)23-12-14/h5-8,11-12,15,17,22H,9-10,21H2,1-4H3/t15?,17-/m0/s1
InChIKeyWUSGYDOTMDOGME-LWKPJOBUSA-N
XLogP2.18
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate (CID 149437582) is 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate is CN[C@@H](CCC(N)C(=O)OC(C)(C)C)C(=O)Oc1cnc2ccccc2c1.
What is the InChIKey of 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate?
The InChIKey is WUSGYDOTMDOGME-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2,3)27-18(24)15(21)9-10-17(22-4)19(25)26-14-11-13-7-5-6-8-16(13)23-12-14/h5-8,11-12,15,17,22H,9-10,21H2,1-4H3/t15?,17-/m0/s1.
What are the key properties of 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate?
1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate has a molecular weight of 373.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate is sourced from PubChem (CID 149437582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).