(2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid

C18H21N3O6 — CID 163050612

IUPAC(2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O)C(=O)O
InChIInChI=1S/C18H21N3O6/c1-10(22)15(17(25)26)19-14(23)6-7-20-16(24)13-8-11-4-2-3-5-12(11)9-21(13)18(20)27/h2-5,10,13,15,22H,6-9H2,1H3,(H,19,23)(H,25,26)/t10-,13-,15+/m1/s1
InChIKeyVJGNJUZNNRXTBM-YVLXSGLVSA-N
MW375.38 g/mol
LogP-0.28
Rot. Bonds6

About (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 163050612) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid
PubChem CID163050612
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name(2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O)C(=O)O
InChIInChI=1S/C18H21N3O6/c1-10(22)15(17(25)26)19-14(23)6-7-20-16(24)13-8-11-4-2-3-5-12(11)9-21(13)18(20)27/h2-5,10,13,15,22H,6-9H2,1H3,(H,19,23)(H,25,26)/t10-,13-,15+/m1/s1
InChIKeyVJGNJUZNNRXTBM-YVLXSGLVSA-N
XLogP-0.28
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid (CID 163050612) is (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)CCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is VJGNJUZNNRXTBM-YVLXSGLVSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-10(22)15(17(25)26)19-14(23)6-7-20-16(24)13-8-11-4-2-3-5-12(11)9-21(13)18(20)27/h2-5,10,13,15,22H,6-9H2,1H3,(H,19,23)(H,25,26)/t10-,13-,15+/m1/s1.
What are the key properties of (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 375.38 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 163050612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).