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

C20H22N8O5 — CID 54320337

IUPAC(2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C20H22N8O5/c21-17-16-18(28-20(22)27-17)24-9-12(25-16)8-23-11-3-1-10(2-4-11)7-14(29)26-13(19(32)33)5-6-15(30)31/h1-4,9,13,23H,5-8H2,(H,26,29)(H,30,31)(H,32,33)(H4,21,22,24,27,28)/t13-/m0/s1
InChIKeySREXPGUXRRUIOZ-ZDUSSCGKSA-N
MW454.45 g/mol
LogP0.17
Rot. Bonds10

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

(2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid (PubChem CID 54320337) has the molecular formula C20H22N8O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
PubChem CID54320337
Molecular FormulaC20H22N8O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name(2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C20H22N8O5/c21-17-16-18(28-20(22)27-17)24-9-12(25-16)8-23-11-3-1-10(2-4-11)7-14(29)26-13(19(32)33)5-6-15(30)31/h1-4,9,13,23H,5-8H2,(H,26,29)(H,30,31)(H,32,33)(H4,21,22,24,27,28)/t13-/m0/s1
InChIKeySREXPGUXRRUIOZ-ZDUSSCGKSA-N
XLogP0.17
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid (CID 54320337) is (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid is Nc1nc(N)c2nc(CNc3ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid?
The InChIKey is SREXPGUXRRUIOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N8O5/c21-17-16-18(28-20(22)27-17)24-9-12(25-16)8-23-11-3-1-10(2-4-11)7-14(29)26-13(19(32)33)5-6-15(30)31/h1-4,9,13,23H,5-8H2,(H,26,29)(H,30,31)(H,32,33)(H4,21,22,24,27,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid has a molecular weight of 454.45 g/mol, XLogP of 0.17, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 54320337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).