(2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid

C18H17N3O4 — CID 25130239

IUPAC(2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid
SMILESN[C@@H](Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C18H17N3O4/c19-14(17(23)24)11-20-15-9-5-4-8-13(15)16(22)21(18(20)25)10-12-6-2-1-3-7-12/h1-9,14H,10-11,19H2,(H,23,24)/t14-/m0/s1
InChIKeyYDCDZGUUHCTTTB-AWEZNQCLSA-N
MW339.35 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid

(2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid (PubChem CID 25130239) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid
PubChem CID25130239
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid
SMILESN[C@@H](Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C18H17N3O4/c19-14(17(23)24)11-20-15-9-5-4-8-13(15)16(22)21(18(20)25)10-12-6-2-1-3-7-12/h1-9,14H,10-11,19H2,(H,23,24)/t14-/m0/s1
InChIKeyYDCDZGUUHCTTTB-AWEZNQCLSA-N
XLogP0.62
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid (CID 25130239) is (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid is N[C@@H](Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid?
The InChIKey is YDCDZGUUHCTTTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N3O4/c19-14(17(23)24)11-20-15-9-5-4-8-13(15)16(22)21(18(20)25)10-12-6-2-1-3-7-12/h1-9,14H,10-11,19H2,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid?
(2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid has a molecular weight of 339.35 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-benzyl-2,4-dioxoquinazolin-1-yl)propanoic acid is sourced from PubChem (CID 25130239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).