(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

C24H23Cl2N3O5 — CID 10118022

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
SMILESCc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C24H23Cl2N3O5/c1-12-10-14(8-9-15(12)19-13(2)28(3)24(34)29(4)22(19)31)11-18(23(32)33)27-21(30)20-16(25)6-5-7-17(20)26/h5-10,18H,11H2,1-4H3,(H,27,30)(H,32,33)/t18-/m0/s1
InChIKeyNTFHSUUFBUDKFC-SFHVURJKSA-N
MW504.37 g/mol
LogP3.10
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid (PubChem CID 10118022) has the molecular formula C24H23Cl2N3O5 and a molecular weight of 504.37 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
PubChem CID10118022
Molecular FormulaC24H23Cl2N3O5
Molecular Weight504.37 g/mol
Exact Mass503.10
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
SMILESCc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C24H23Cl2N3O5/c1-12-10-14(8-9-15(12)19-13(2)28(3)24(34)29(4)22(19)31)11-18(23(32)33)27-21(30)20-16(25)6-5-7-17(20)26/h5-10,18H,11H2,1-4H3,(H,27,30)(H,32,33)/t18-/m0/s1
InChIKeyNTFHSUUFBUDKFC-SFHVURJKSA-N
XLogP3.10
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid (CID 10118022) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid is Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
The InChIKey is NTFHSUUFBUDKFC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23Cl2N3O5/c1-12-10-14(8-9-15(12)19-13(2)28(3)24(34)29(4)22(19)31)11-18(23(32)33)27-21(30)20-16(25)6-5-7-17(20)26/h5-10,18H,11H2,1-4H3,(H,27,30)(H,32,33)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid has a molecular weight of 504.37 g/mol, XLogP of 3.10, 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-[3-methyl-4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 10118022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).