(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate

C23H23NO5 — CID 7081409

IUPAC(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C23H23NO5/c25-20-11-10-16-15-8-4-5-9-17(15)23(28)29-21(16)18(20)13-24-19(22(26)27)12-14-6-2-1-3-7-14/h1-3,6-7,10-11,19,24-25H,4-5,8-9,12-13H2,(H,26,27)/t19-/m0/s1
InChIKeyXKZOQPCOAKEAMA-IBGZPJMESA-N
MW393.44 g/mol
LogP0.80
Rot. Bonds6

About (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate

(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate (PubChem CID 7081409) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate
PubChem CID7081409
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C23H23NO5/c25-20-11-10-16-15-8-4-5-9-17(15)23(28)29-21(16)18(20)13-24-19(22(26)27)12-14-6-2-1-3-7-14/h1-3,6-7,10-11,19,24-25H,4-5,8-9,12-13H2,(H,26,27)/t19-/m0/s1
InChIKeyXKZOQPCOAKEAMA-IBGZPJMESA-N
XLogP0.80
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.80
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

(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid
CID 5413023
(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
CID 7076001
(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
CID 40646841
(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
CID 6984327
diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
CID 6078864
(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
CID 6951436
(2R)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetate
CID 2277215
2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 6081282
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-4-methylpentanoate
CID 7081894
7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
CID 52995373
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
(2S)-2-(methylazaniumyl)-3-phenylpropanoate
CID 6951134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate (CID 7081409) is (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate is O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate?
The InChIKey is XKZOQPCOAKEAMA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23NO5/c25-20-11-10-16-15-8-4-5-9-17(15)23(28)29-21(16)18(20)13-24-19(22(26)27)12-14-6-2-1-3-7-14/h1-3,6-7,10-11,19,24-25H,4-5,8-9,12-13H2,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate?
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate has a molecular weight of 393.44 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate is sourced from PubChem (CID 7081409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).