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

C19H18N6O6 — CID 156581103

IUPAC2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H18N6O6/c1-9(15(26)23-11-7-5-4-6-10(11)18(29)30)21-16(27)12-8-20-14-13(22-12)17(28)25(3)19(31)24(14)2/h4-9H,1-3H3,(H,21,27)(H,23,26)(H,29,30)/t9-/m0/s1
InChIKeyTXBKQFKAVRJHRT-VIFPVBQESA-N
MW426.39 g/mol
LogP-0.52
Rot. Bonds5

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

2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid (PubChem CID 156581103) has the molecular formula C19H18N6O6 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid
PubChem CID156581103
Molecular FormulaC19H18N6O6
Molecular Weight426.39 g/mol
Exact Mass426.13
IUPAC Name2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H18N6O6/c1-9(15(26)23-11-7-5-4-6-10(11)18(29)30)21-16(27)12-8-20-14-13(22-12)17(28)25(3)19(31)24(14)2/h4-9H,1-3H3,(H,21,27)(H,23,26)(H,29,30)/t9-/m0/s1
InChIKeyTXBKQFKAVRJHRT-VIFPVBQESA-N
XLogP-0.52
TPSA165.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]propanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid (CID 156581103) is 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid is C[C@H](NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid?
The InChIKey is TXBKQFKAVRJHRT-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18N6O6/c1-9(15(26)23-11-7-5-4-6-10(11)18(29)30)21-16(27)12-8-20-14-13(22-12)17(28)25(3)19(31)24(14)2/h4-9H,1-3H3,(H,21,27)(H,23,26)(H,29,30)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid?
2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid has a molecular weight of 426.39 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 156581103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).