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

C18H17N7O5 — CID 135566777

IUPAC(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILESNc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C18H17N7O5/c19-18-24-14-13(16(28)25-18)20-7-11(23-14)15(27)21-8-12(26)22-10(17(29)30)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,21,27)(H,22,26)(H,29,30)(H3,19,23,24,25,28)/t10-/m0/s1
InChIKeyXYQCEJDIFQQSAN-JTQLQIEISA-N
MW411.38 g/mol
LogP-1.16
Rot. Bonds7

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

(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 135566777) has the molecular formula C18H17N7O5 and a molecular weight of 411.38 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID135566777
Molecular FormulaC18H17N7O5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Name(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILESNc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C18H17N7O5/c19-18-24-14-13(16(28)25-18)20-7-11(23-14)15(27)21-8-12(26)22-10(17(29)30)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,21,27)(H,22,26)(H,29,30)(H3,19,23,24,25,28)/t10-/m0/s1
InChIKeyXYQCEJDIFQQSAN-JTQLQIEISA-N
XLogP-1.16
TPSA193.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-amino-7-benzyl-3H-pteridin-4-one
CID 135822639
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 6914726
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 175867528
(2R)-2-[[2-[[2-(tert-butylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 167243280
(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367117
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid (CID 135566777) is (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid is Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is XYQCEJDIFQQSAN-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17N7O5/c19-18-24-14-13(16(28)25-18)20-7-11(23-14)15(27)21-8-12(26)22-10(17(29)30)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,21,27)(H,22,26)(H,29,30)(H3,19,23,24,25,28)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 411.38 g/mol, XLogP of -1.16, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135566777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).