[(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium

C17H22NO5+ — CID 117071916

IUPAC[(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium
SMILESCc1cc(=O)oc2c(C[NH2+][C@@H](CC(C)C)C(=O)O)c(O)ccc12
InChIInChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/p+1/t13-/m0/s1
InChIKeyYPJLUCAXHFPZJD-ZDUSSCGKSA-O
MW320.37 g/mol
LogP1.37
Rot. Bonds6

About [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium

[(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium (PubChem CID 117071916) has the molecular formula C17H22NO5+ and a molecular weight of 320.37 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium
PubChem CID117071916
Molecular FormulaC17H22NO5+
Molecular Weight320.37 g/mol
Exact Mass320.15
IUPAC Name[(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium
SMILESCc1cc(=O)oc2c(C[NH2+][C@@H](CC(C)C)C(=O)O)c(O)ccc12
InChIInChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/p+1/t13-/m0/s1
InChIKeyYPJLUCAXHFPZJD-ZDUSSCGKSA-O
XLogP1.37
TPSA104.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium?
The IUPAC name of [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium (CID 117071916) is [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium is Cc1cc(=O)oc2c(C[NH2+][C@@H](CC(C)C)C(=O)O)c(O)ccc12.
What is the InChIKey of [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium?
The InChIKey is YPJLUCAXHFPZJD-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium?
[(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium has a molecular weight of 320.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-methylbutyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]azanium is sourced from PubChem (CID 117071916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).