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

C20H21N7O6 — CID 135489578

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C20H21N7O6/c1-33-14(28)7-6-13(19(31)32)25-17(29)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)18(30)27-20(21)26-16/h2-5,9,13,22H,6-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27,30)/t13-/m0/s1
InChIKeyBNZPKFAGFVCCMO-ZDUSSCGKSA-N
MW455.43 g/mol
LogP0.04
Rot. Bonds9

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 135489578) has the molecular formula C20H21N7O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID135489578
Molecular FormulaC20H21N7O6
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C20H21N7O6/c1-33-14(28)7-6-13(19(31)32)25-17(29)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)18(30)27-20(21)26-16/h2-5,9,13,22H,6-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27,30)/t13-/m0/s1
InChIKeyBNZPKFAGFVCCMO-ZDUSSCGKSA-N
XLogP0.04
TPSA202.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 135489578) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is BNZPKFAGFVCCMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N7O6/c1-33-14(28)7-6-13(19(31)32)25-17(29)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)18(30)27-20(21)26-16/h2-5,9,13,22H,6-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27,30)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 455.43 g/mol, XLogP of 0.04, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 135489578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).