tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C23H25ClN4O4 — CID 118571782

About tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571782) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
• PubChem CID: 118571782
• Molecular Formula: C23H25ClN4O4
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.16
• IUPAC Name: tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
• SMILES: Cc1c(C(N)=O)cccc1-n1c([C@H](C)N(C(=O)O)C(C)(C)C)nc2cccc(Cl)c2c1=O
• InChI: InChI=1S/C23H25ClN4O4/c1-12-14(19(25)29)8-6-11-17(12)27-20(13(2)28(22(31)32)23(3,4)5)26-16-10-7-9-15(24)18(16)21(27)30/h6-11,13H,1-5H3,(H2,25,29)(H,31,32)/t13-/m0/s1
• InChIKey: VUIXCBHOFKVOFI-ZDUSSCGKSA-N
• XLogP: 4.29
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118571782) is tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is Cc1c(C(N)=O)cccc1-n1c([C@H](C)N(C(=O)O)C(C)(C)C)nc2cccc(Cl)c2c1=O.

What is the InChIKey of tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

The InChIKey is VUIXCBHOFKVOFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-12-14(19(25)29)8-6-11-17(12)27-20(13(2)28(22(31)32)23(3,4)5)26-16-10-7-9-15(24)18(16)21(27)30/h6-11,13H,1-5H3,(H2,25,29)(H,31,32)/t13-/m0/s1.

What are the key properties of tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 456.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).