(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid

C23H15Cl2N3O6 — CID 58915072

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(N2C(=O)c3cccc(=O)n3C2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H15Cl2N3O6/c24-14-3-1-4-15(25)19(14)20(30)26-16(22(32)33)11-12-7-9-13(10-8-12)27-21(31)17-5-2-6-18(29)28(17)23(27)34/h1-10,16H,11H2,(H,26,30)(H,32,33)/t16-/m0/s1
InChIKeyBKZZTHQVKDXTSY-INIZCTEOSA-N
MW500.29 g/mol
LogP3.21
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid (PubChem CID 58915072) has the molecular formula C23H15Cl2N3O6 and a molecular weight of 500.29 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid
PubChem CID58915072
Molecular FormulaC23H15Cl2N3O6
Molecular Weight500.29 g/mol
Exact Mass499.03
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(N2C(=O)c3cccc(=O)n3C2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H15Cl2N3O6/c24-14-3-1-4-15(25)19(14)20(30)26-16(22(32)33)11-12-7-9-13(10-8-12)27-21(31)17-5-2-6-18(29)28(17)23(27)34/h1-10,16H,11H2,(H,26,30)(H,32,33)/t16-/m0/s1
InChIKeyBKZZTHQVKDXTSY-INIZCTEOSA-N
XLogP3.21
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate
CID 58915052
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid
CID 139894003
(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid
CID 164588606
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid
CID 59679381
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
CID 54277081
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10279543
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 164588569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid (CID 58915072) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(N2C(=O)c3cccc(=O)n3C2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid?
The InChIKey is BKZZTHQVKDXTSY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H15Cl2N3O6/c24-14-3-1-4-15(25)19(14)20(30)26-16(22(32)33)11-12-7-9-13(10-8-12)27-21(31)17-5-2-6-18(29)28(17)23(27)34/h1-10,16H,11H2,(H,26,30)(H,32,33)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid has a molecular weight of 500.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 58915072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).