(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid

C24H18Cl2N4O5 — CID 59679381

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cnccc21
InChIInChI=1S/C24H18Cl2N4O5/c1-29-19-9-10-27-12-15(19)22(32)30(24(29)35)14-7-5-13(6-8-14)11-18(23(33)34)28-21(31)20-16(25)3-2-4-17(20)26/h2-10,12,18H,11H2,1H3,(H,28,31)(H,33,34)/t18-/m0/s1
InChIKeyQMOYVXNNMNXGKV-SFHVURJKSA-N
MW513.34 g/mol
LogP2.82
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid (PubChem CID 59679381) has the molecular formula C24H18Cl2N4O5 and a molecular weight of 513.34 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid
PubChem CID59679381
Molecular FormulaC24H18Cl2N4O5
Molecular Weight513.34 g/mol
Exact Mass512.07
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cnccc21
InChIInChI=1S/C24H18Cl2N4O5/c1-29-19-9-10-27-12-15(19)22(32)30(24(29)35)14-7-5-13(6-8-14)11-18(23(33)34)28-21(31)20-16(25)3-2-4-17(20)26/h2-10,12,18H,11H2,1H3,(H,28,31)(H,33,34)/t18-/m0/s1
InChIKeyQMOYVXNNMNXGKV-SFHVURJKSA-N
XLogP2.82
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid
CID 59679425
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 69200433
2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
CID 10218084
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(1-trimethylsilylethoxycarbonyl)quinazolin-3-yl]phenyl]propanoic acid
CID 69203635
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 59679383
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid
CID 11342599
chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
CID 10239636
(2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
CID 10303902
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 164588569
3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid
CID 143067421
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 158371864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid (CID 59679381) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid is Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cnccc21.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid?
The InChIKey is QMOYVXNNMNXGKV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H18Cl2N4O5/c1-29-19-9-10-27-12-15(19)22(32)30(24(29)35)14-7-5-13(6-8-14)11-18(23(33)34)28-21(31)20-16(25)3-2-4-17(20)26/h2-10,12,18H,11H2,1H3,(H,28,31)(H,33,34)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid has a molecular weight of 513.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 59679381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).