2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid

C21H22N6O7S — CID 156581105

IUPAC2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid
SMILESCn1c(=O)c2nc(C(=O)N[C@@H](CCS(C)=O)C(=O)Nc3ccccc3C(=O)O)cnc2n(C)c1=O
InChIInChI=1S/C21H22N6O7S/c1-26-16-15(19(30)27(2)21(26)33)23-14(10-22-16)18(29)25-13(8-9-35(3)34)17(28)24-12-7-5-4-6-11(12)20(31)32/h4-7,10,13H,8-9H2,1-3H3,(H,24,28)(H,25,29)(H,31,32)/t13-,35?/m0/s1
InChIKeyLGAQNSFMVZYPRH-VCHRQOTCSA-N
MW502.51 g/mol
LogP-0.77
Rot. Bonds8

About 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid

2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid (PubChem CID 156581105) has the molecular formula C21H22N6O7S and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid
PubChem CID156581105
Molecular FormulaC21H22N6O7S
Molecular Weight502.51 g/mol
Exact Mass502.13
IUPAC Name2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid
SMILESCn1c(=O)c2nc(C(=O)N[C@@H](CCS(C)=O)C(=O)Nc3ccccc3C(=O)O)cnc2n(C)c1=O
InChIInChI=1S/C21H22N6O7S/c1-26-16-15(19(30)27(2)21(26)33)23-14(10-22-16)18(29)25-13(8-9-35(3)34)17(28)24-12-7-5-4-6-11(12)20(31)32/h4-7,10,13H,8-9H2,1-3H3,(H,24,28)(H,25,29)(H,31,32)/t13-,35?/m0/s1
InChIKeyLGAQNSFMVZYPRH-VCHRQOTCSA-N
XLogP-0.77
TPSA182.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid (CID 156581105) is 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid is Cn1c(=O)c2nc(C(=O)N[C@@H](CCS(C)=O)C(=O)Nc3ccccc3C(=O)O)cnc2n(C)c1=O.
What is the InChIKey of 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid?
The InChIKey is LGAQNSFMVZYPRH-VCHRQOTCSA-N. The full InChI is InChI=1S/C21H22N6O7S/c1-26-16-15(19(30)27(2)21(26)33)23-14(10-22-16)18(29)25-13(8-9-35(3)34)17(28)24-12-7-5-4-6-11(12)20(31)32/h4-7,10,13H,8-9H2,1-3H3,(H,24,28)(H,25,29)(H,31,32)/t13-,35?/m0/s1.
What are the key properties of 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid?
2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid has a molecular weight of 502.51 g/mol, XLogP of -0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 156581105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).