4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid

C20H23N7O3 — CID 143991776

IUPAC4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
SMILESCc1nc(N)c2nc(CN(C)c3ccc(C(=O)NCCCC(=O)O)cc3)cnc2n1
InChIInChI=1S/C20H23N7O3/c1-12-24-18(21)17-19(25-12)23-10-14(26-17)11-27(2)15-7-5-13(6-8-15)20(30)22-9-3-4-16(28)29/h5-8,10H,3-4,9,11H2,1-2H3,(H,22,30)(H,28,29)(H2,21,23,24,25)
InChIKeyAUFJNSXZGBPNJP-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.54
Rot. Bonds8

About 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid

4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid (PubChem CID 143991776) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
PubChem CID143991776
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
SMILESCc1nc(N)c2nc(CN(C)c3ccc(C(=O)NCCCC(=O)O)cc3)cnc2n1
InChIInChI=1S/C20H23N7O3/c1-12-24-18(21)17-19(25-12)23-10-14(26-17)11-27(2)15-7-5-13(6-8-15)20(30)22-9-3-4-16(28)29/h5-8,10H,3-4,9,11H2,1-2H3,(H,22,30)(H,28,29)(H2,21,23,24,25)
InChIKeyAUFJNSXZGBPNJP-UHFFFAOYSA-N
XLogP1.54
TPSA147.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 163598298
2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene
CID 142963656
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide
CID 58623709
(4S)-5-(6-aminohexylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 10078147
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(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
(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
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
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
CID 173093936
(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 165342272

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid (CID 143991776) is 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid is Cc1nc(N)c2nc(CN(C)c3ccc(C(=O)NCCCC(=O)O)cc3)cnc2n1.
What is the InChIKey of 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid?
The InChIKey is AUFJNSXZGBPNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-12-24-18(21)17-19(25-12)23-10-14(26-17)11-27(2)15-7-5-13(6-8-15)20(30)22-9-3-4-16(28)29/h5-8,10H,3-4,9,11H2,1-2H3,(H,22,30)(H,28,29)(H2,21,23,24,25).
What are the key properties of 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid?
4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid has a molecular weight of 409.45 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid is sourced from PubChem (CID 143991776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).