(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid

C19H20N8O5 — CID 92527302

IUPAC(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(NCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-12(25-14)22-7-9-1-3-10(4-2-9)17(30)24-11(18(31)32)5-6-13(28)29/h1-4,8,11H,5-7H2,(H,22,25)(H,24,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t11-/m1/s1
InChIKeyIZMQQJRPFCPPQS-LLVKDONJSA-N
MW440.42 g/mol
LogP0.24
Rot. Bonds9

About (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid

(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 92527302) has the molecular formula C19H20N8O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
PubChem CID92527302
Molecular FormulaC19H20N8O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(NCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-12(25-14)22-7-9-1-3-10(4-2-9)17(30)24-11(18(31)32)5-6-13(28)29/h1-4,8,11H,5-7H2,(H,22,25)(H,24,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t11-/m1/s1
InChIKeyIZMQQJRPFCPPQS-LLVKDONJSA-N
XLogP0.24
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid
CID 21144557
(2S)-2-[[4-[(2S)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
CID 23230419
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid (CID 92527302) is (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2nc(NCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The InChIKey is IZMQQJRPFCPPQS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-12(25-14)22-7-9-1-3-10(4-2-9)17(30)24-11(18(31)32)5-6-13(28)29/h1-4,8,11H,5-7H2,(H,22,25)(H,24,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 440.42 g/mol, XLogP of 0.24, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 92527302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).