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

C21H24N8O5 — CID 22802157

IUPAC(2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C21H24N8O5/c22-18-17-19(29-21(23)28-18)25-10-13(26-17)9-24-12-4-1-11(2-5-12)3-7-15(30)27-14(20(33)34)6-8-16(31)32/h1-2,4-5,10,14,24H,3,6-9H2,(H,27,30)(H,31,32)(H,33,34)(H4,22,23,25,28,29)/t14-/m0/s1
InChIKeyGTYJQGQAUIGYAJ-AWEZNQCLSA-N
MW468.47 g/mol
LogP0.56
Rot. Bonds11

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

(2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid (PubChem CID 22802157) has the molecular formula C21H24N8O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid
PubChem CID22802157
Molecular FormulaC21H24N8O5
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC Name(2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C21H24N8O5/c22-18-17-19(29-21(23)28-18)25-10-13(26-17)9-24-12-4-1-11(2-5-12)3-7-15(30)27-14(20(33)34)6-8-16(31)32/h1-2,4-5,10,14,24H,3,6-9H2,(H,27,30)(H,31,32)(H,33,34)(H4,22,23,25,28,29)/t14-/m0/s1
InChIKeyGTYJQGQAUIGYAJ-AWEZNQCLSA-N
XLogP0.56
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

Methotrexate
CID 126941
Pralatrexate
CID 148121
Aminopterin
CID 169371
Sodium Methotrexate
CID 11329481
Edatrexate
CID 6917908
Talotrexin
CID 130731
Methotrexate, (A+-)-
CID 4112
D-Amethopterin
CID 72440
Methotrexate monohydrate
CID 165528
Dichloromethotrexate
CID 10713
10-Deazaaminopterin
CID 100516
N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
CID 2154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid (CID 22802157) is (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid is Nc1nc(N)c2nc(CNc3ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid?
The InChIKey is GTYJQGQAUIGYAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N8O5/c22-18-17-19(29-21(23)28-18)25-10-13(26-17)9-24-12-4-1-11(2-5-12)3-7-15(30)27-14(20(33)34)6-8-16(31)32/h1-2,4-5,10,14,24H,3,6-9H2,(H,27,30)(H,31,32)(H,33,34)(H4,22,23,25,28,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid?
(2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid has a molecular weight of 468.47 g/mol, XLogP of 0.56, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid is sourced from PubChem (CID 22802157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).