(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid

C16H14N6O4 — CID 162668076

IUPAC(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid
SMILESNc1nc2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C16H14N6O4/c17-16-21-12-11(14(24)22-16)18-7-10(19-12)13(23)20-9(15(25)26)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,20,23)(H,25,26)(H3,17,19,21,22,24)/t9-/m0/s1
InChIKeyAJHMFJMLQDPCOX-VIFPVBQESA-N
MW354.33 g/mol
LogP-0.28
Rot. Bonds5

About (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 162668076) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID162668076
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC Name(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid
SMILESNc1nc2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C16H14N6O4/c17-16-21-12-11(14(24)22-16)18-7-10(19-12)13(23)20-9(15(25)26)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,20,23)(H,25,26)(H3,17,19,21,22,24)/t9-/m0/s1
InChIKeyAJHMFJMLQDPCOX-VIFPVBQESA-N
XLogP-0.28
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid (CID 162668076) is (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid is Nc1nc2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is AJHMFJMLQDPCOX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14N6O4/c17-16-21-12-11(14(24)22-16)18-7-10(19-12)13(23)20-9(15(25)26)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,20,23)(H,25,26)(H3,17,19,21,22,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 354.33 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 162668076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).