(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid

C19H22N8O4 — CID 135837087

IUPAC(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)/t13-/m0/s1
InChIKeyODGLNGSSLASZFM-ZDUSSCGKSA-N
MW426.44 g/mol
LogP-0.17
Rot. Bonds9

About (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid

(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (PubChem CID 135837087) has the molecular formula C19H22N8O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
PubChem CID135837087
Molecular FormulaC19H22N8O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)/t13-/m0/s1
InChIKeyODGLNGSSLASZFM-ZDUSSCGKSA-N
XLogP-0.17
TPSA202.00 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (CID 135837087) is (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is NCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The InChIKey is ODGLNGSSLASZFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)/t13-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid has a molecular weight of 426.44 g/mol, XLogP of -0.17, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 135837087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).