(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

Folic Acid
CID 135398658
Folate
CID 135405876
2-((4-((2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino)Benzoyl)Amino)Pentanedioic Acid
CID 135444779
Methopterin
CID 135434845
CID 6037
CID 6037
Pteroyltriglutamic acid
CID 135529112
Folic acid tetraglutamate
CID 135483919
N-Nitrosofolic acid
CID 135565414
Folate(2-)
CID 135761165
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 67285588
Homofolate
CID 135460352
Dihomofolic acid
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).