(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (PubChem CID 69200433) has the molecular formula C26H20Cl2FN3O5 and a molecular weight of 544.37 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
PubChem CID	69200433
Molecular Formula	C26H20Cl2FN3O5
Molecular Weight	544.37 g/mol
Exact Mass	543.08
IUPAC Name	(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
SMILES	Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)c(=O)c2cc(CCl)ccc21
InChI	InChI=1S/C26H20Cl2FN3O5/c1-31-21-10-7-15(13-27)11-17(21)24(34)32(26(31)37)16-8-5-14(6-9-16)12-20(25(35)36)30-23(33)22-18(28)3-2-4-19(22)29/h2-11,20H,12-13H2,1H3,(H,30,33)(H,35,36)/t20-/m0/s1
InChIKey	JGXNRKSQICKODN-FQEVSTJZSA-N
XLogP	3.65
TPSA	110.40 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.37
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (CID 69200433) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)c(=O)c2cc(CCl)ccc21.

What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The InChIKey is JGXNRKSQICKODN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H20Cl2FN3O5/c1-31-21-10-7-15(13-27)11-17(21)24(34)32(26(31)37)16-8-5-14(6-9-16)12-20(25(35)36)30-23(33)22-18(28)3-2-4-19(22)29/h2-11,20H,12-13H2,1H3,(H,30,33)(H,35,36)/t20-/m0/s1.

What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid has a molecular weight of 544.37 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 69200433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).