[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate

C18H20N8O3S — CID 73442319

IUPAC[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate
SMILESCC(=O)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC(=O)C(N)CS)cc1
InChIInChI=1S/C18H20N8O3S/c1-9(27)26(11-2-4-12(5-3-11)29-17(28)13(19)8-30)7-10-6-22-16-14(23-10)15(20)24-18(21)25-16/h2-6,13,30H,7-8,19H2,1H3,(H4,20,21,22,24,25)
InChIKeyYQOAKOUCNLWPAD-UHFFFAOYSA-N
MW428.48 g/mol
LogP0.30
Rot. Bonds6

About [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate

[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate (PubChem CID 73442319) has the molecular formula C18H20N8O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate
PubChem CID73442319
Molecular FormulaC18H20N8O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate
SMILESCC(=O)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC(=O)C(N)CS)cc1
InChIInChI=1S/C18H20N8O3S/c1-9(27)26(11-2-4-12(5-3-11)29-17(28)13(19)8-30)7-10-6-22-16-14(23-10)15(20)24-18(21)25-16/h2-6,13,30H,7-8,19H2,1H3,(H4,20,21,22,24,25)
InChIKeyYQOAKOUCNLWPAD-UHFFFAOYSA-N
XLogP0.30
TPSA176.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate
CID 73442378
1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
CID 154981407
5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 162029728
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
CID 15816439
methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate
CID 134112689
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 58102017
(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-[[(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
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate?
The IUPAC name of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate (CID 73442319) is [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate?
The canonical SMILES for [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate is CC(=O)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC(=O)C(N)CS)cc1.
What is the InChIKey of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate?
The InChIKey is YQOAKOUCNLWPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3S/c1-9(27)26(11-2-4-12(5-3-11)29-17(28)13(19)8-30)7-10-6-22-16-14(23-10)15(20)24-18(21)25-16/h2-6,13,30H,7-8,19H2,1H3,(H4,20,21,22,24,25).
What are the key properties of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate?
[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate has a molecular weight of 428.48 g/mol, XLogP of 0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 73442319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).