(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid

C20H22N8O6 — CID 3049676

IUPAC(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid
SMILESCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1NCc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C20H22N8O6/c1-34-13-6-9(18(31)26-12(19(32)33)4-5-14(29)30)2-3-11(13)23-7-10-8-24-17-15(25-10)16(21)27-20(22)28-17/h2-3,6,8,12,23H,4-5,7H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/t12-/m0/s1
InChIKeyUYZDKHRIAXTCBJ-LBPRGKRZSA-N
MW470.45 g/mol
LogP0.25
Rot. Bonds10

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid (PubChem CID 3049676) has the molecular formula C20H22N8O6 and a molecular weight of 470.45 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid
PubChem CID3049676
Molecular FormulaC20H22N8O6
Molecular Weight470.45 g/mol
Exact Mass470.17
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid
SMILESCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1NCc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C20H22N8O6/c1-34-13-6-9(18(31)26-12(19(32)33)4-5-14(29)30)2-3-11(13)23-7-10-8-24-17-15(25-10)16(21)27-20(22)28-17/h2-3,6,8,12,23H,4-5,7H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/t12-/m0/s1
InChIKeyUYZDKHRIAXTCBJ-LBPRGKRZSA-N
XLogP0.25
TPSA228.56 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.45
LogP ≤ 50.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid (CID 3049676) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid is COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1NCc1cnc2nc(N)nc(N)c2n1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid?
The InChIKey is UYZDKHRIAXTCBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N8O6/c1-34-13-6-9(18(31)26-12(19(32)33)4-5-14(29)30)2-3-11(13)23-7-10-8-24-17-15(25-10)16(21)27-20(22)28-17/h2-3,6,8,12,23H,4-5,7H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid has a molecular weight of 470.45 g/mol, XLogP of 0.25, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methoxybenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 3049676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).