4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid

C18H18N6O4 — CID 123386629

IUPAC4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N6O4/c1-2-18(16(27)28,10-5-3-9(4-6-10)15(25)26)7-11-8-21-14-12(22-11)13(19)23-17(20)24-14/h3-6,8H,2,7H2,1H3,(H,25,26)(H,27,28)(H4,19,20,21,23,24)
InChIKeyQPBVLRCLFSWYHY-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.26
Rot. Bonds6

About 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid

4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid (PubChem CID 123386629) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
PubChem CID123386629
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N6O4/c1-2-18(16(27)28,10-5-3-9(4-6-10)15(25)26)7-11-8-21-14-12(22-11)13(19)23-17(20)24-14/h3-6,8H,2,7H2,1H3,(H,25,26)(H,27,28)(H4,19,20,21,23,24)
InChIKeyQPBVLRCLFSWYHY-UHFFFAOYSA-N
XLogP1.26
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid
CID 12658994
4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate
CID 19805902
methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate
CID 134112689
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid
CID 10022649
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine
CID 162106358
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
CID 173093936
1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
CID 154981407
5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
CID 10808456
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
CID 15816439
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
The IUPAC name of 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid (CID 123386629) is 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid is CCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
The InChIKey is QPBVLRCLFSWYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-2-18(16(27)28,10-5-3-9(4-6-10)15(25)26)7-11-8-21-14-12(22-11)13(19)23-17(20)24-14/h3-6,8H,2,7H2,1H3,(H,25,26)(H,27,28)(H4,19,20,21,23,24).
What are the key properties of 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid has a molecular weight of 382.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid is sourced from PubChem (CID 123386629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).