(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate

C16H19NO5 — CID 7081826

IUPAC(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
SMILESCCCc1cc(=O)oc2c(C[NH2+][C@@H](C)C(=O)[O-])c(O)ccc12
InChIInChI=1S/C16H19NO5/c1-3-4-10-7-14(19)22-15-11(10)5-6-13(18)12(15)8-17-9(2)16(20)21/h5-7,9,17-18H,3-4,8H2,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyBFBKOIIDFSEFDL-VIFPVBQESA-N
MW305.33 g/mol
LogP-0.35
Rot. Bonds6

About (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate

(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate (PubChem CID 7081826) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
PubChem CID7081826
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
SMILESCCCc1cc(=O)oc2c(C[NH2+][C@@H](C)C(=O)[O-])c(O)ccc12
InChIInChI=1S/C16H19NO5/c1-3-4-10-7-14(19)22-15-11(10)5-6-13(18)12(15)8-17-9(2)16(20)21/h5-7,9,17-18H,3-4,8H2,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyBFBKOIIDFSEFDL-VIFPVBQESA-N
XLogP-0.35
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-4-methylpentanoate
CID 7081894
(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate
CID 7082300
(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
CID 6951436
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
7-hydroxy-8-propan-2-yl-4-propylchromen-2-one
CID 89426551
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate
CID 6916023
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate?
The IUPAC name of (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate (CID 7081826) is (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate.
What is the SMILES notation for (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate?
The canonical SMILES for (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate is CCCc1cc(=O)oc2c(C[NH2+][C@@H](C)C(=O)[O-])c(O)ccc12.
What is the InChIKey of (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate?
The InChIKey is BFBKOIIDFSEFDL-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-4-10-7-14(19)22-15-11(10)5-6-13(18)12(15)8-17-9(2)16(20)21/h5-7,9,17-18H,3-4,8H2,1-2H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate?
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate has a molecular weight of 305.33 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate is sourced from PubChem (CID 7081826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).