(2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid

C17H20N4O4 — CID 137353449

IUPAC(2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid
SMILESCn1c2c(c(=O)n(-c3ccc(C[C@H](N)C(=O)O)nc3)c1=O)CCCC2
InChIInChI=1S/C17H20N4O4/c1-20-14-5-3-2-4-12(14)15(22)21(17(20)25)11-7-6-10(19-9-11)8-13(18)16(23)24/h6-7,9,13H,2-5,8,18H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeySVJHBVZCATXQCV-ZDUSSCGKSA-N
MW344.37 g/mol
LogP-0.24
Rot. Bonds4

About (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid

(2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid (PubChem CID 137353449) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid
PubChem CID137353449
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid
SMILESCn1c2c(c(=O)n(-c3ccc(C[C@H](N)C(=O)O)nc3)c1=O)CCCC2
InChIInChI=1S/C17H20N4O4/c1-20-14-5-3-2-4-12(14)15(22)21(17(20)25)11-7-6-10(19-9-11)8-13(18)16(23)24/h6-7,9,13H,2-5,8,18H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeySVJHBVZCATXQCV-ZDUSSCGKSA-N
XLogP-0.24
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid (CID 137353449) is (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid is Cn1c2c(c(=O)n(-c3ccc(C[C@H](N)C(=O)O)nc3)c1=O)CCCC2.
What is the InChIKey of (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid?
The InChIKey is SVJHBVZCATXQCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-20-14-5-3-2-4-12(14)15(22)21(17(20)25)11-7-6-10(19-9-11)8-13(18)16(23)24/h6-7,9,13H,2-5,8,18H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid?
(2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid has a molecular weight of 344.37 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 137353449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).