methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate

C18H19N7O4 — CID 140645294

IUPACmethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C18H19N7O4/c1-9(17(28)29-2)22-15(26)10-3-5-11(6-4-10)20-7-12-8-21-14-13(23-12)16(27)25-18(19)24-14/h3-6,8-9,20H,7H2,1-2H3,(H,22,26)(H3,19,21,24,25,27)/t9-/m0/s1
InChIKeyQMHHJNVSNHUUKW-VIFPVBQESA-N
MW397.40 g/mol
LogP0.20
Rot. Bonds6

About methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate

methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate (PubChem CID 140645294) has the molecular formula C18H19N7O4 and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
PubChem CID140645294
Molecular FormulaC18H19N7O4
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Namemethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C18H19N7O4/c1-9(17(28)29-2)22-15(26)10-3-5-11(6-4-10)20-7-12-8-21-14-13(23-12)16(27)25-18(19)24-14/h3-6,8-9,20H,7H2,1-2H3,(H,22,26)(H3,19,21,24,25,27)/t9-/m0/s1
InChIKeyQMHHJNVSNHUUKW-VIFPVBQESA-N
XLogP0.20
TPSA164.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
CID 136932722
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(5-oxohexan-2-yl)benzamide;ethane
CID 144831525
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide
CID 163838077
magnesium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 137010295
calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 173064998
(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid
CID 140532658
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide
CID 163843693
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid
CID 158661370

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate (CID 140645294) is methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate?
The InChIKey is QMHHJNVSNHUUKW-VIFPVBQESA-N. The full InChI is InChI=1S/C18H19N7O4/c1-9(17(28)29-2)22-15(26)10-3-5-11(6-4-10)20-7-12-8-21-14-13(23-12)16(27)25-18(19)24-14/h3-6,8-9,20H,7H2,1-2H3,(H,22,26)(H3,19,21,24,25,27)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate?
methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate has a molecular weight of 397.40 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 140645294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).