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

C17H16N6O4 — CID 162670156

IUPAC(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid
SMILESNc1nc2nc(C(=O)N[C@@H](CCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C17H16N6O4/c18-17-22-13-12(15(25)23-17)19-8-11(20-13)14(24)21-10(16(26)27)7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t10-/m0/s1
InChIKeyCHPGDIWMRACXGP-JTQLQIEISA-N
MW368.35 g/mol
LogP0.11
Rot. Bonds6

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

(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 162670156) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID162670156
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid
SMILESNc1nc2nc(C(=O)N[C@@H](CCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C17H16N6O4/c18-17-22-13-12(15(25)23-17)19-8-11(20-13)14(24)21-10(16(26)27)7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t10-/m0/s1
InChIKeyCHPGDIWMRACXGP-JTQLQIEISA-N
XLogP0.11
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 135444779
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CID 135434845
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CID 6037
CID 6037
CID 135529112
CID 135529112
CID 135483919
CID 135483919
CID 135565414
CID 135565414
CID 135761165
CID 135761165
CID 67285588
CID 67285588
CID 135460352
CID 135460352
CID 135509541
CID 135509541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid (CID 162670156) is (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid is Nc1nc2nc(C(=O)N[C@@H](CCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is CHPGDIWMRACXGP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16N6O4/c18-17-22-13-12(15(25)23-17)19-8-11(20-13)14(24)21-10(16(26)27)7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid?
(2S)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 368.35 g/mol, XLogP of 0.11, 6 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]-4-phenylbutanoic acid is sourced from PubChem (CID 162670156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).