2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid

C21H21NO5 — CID 6081282

IUPAC2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
SMILESCc1c(C)c2ccc(O)c(CNC(Cc3ccccc3)C(=O)O)c2oc1=O
InChIInChI=1S/C21H21NO5/c1-12-13(2)21(26)27-19-15(12)8-9-18(23)16(19)11-22-17(20(24)25)10-14-6-4-3-5-7-14/h3-9,17,22-23H,10-11H2,1-2H3,(H,24,25)
InChIKeyLNQHLDWJEICHGF-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.90
Rot. Bonds6

About 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid

2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid (PubChem CID 6081282) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
PubChem CID6081282
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
SMILESCc1c(C)c2ccc(O)c(CNC(Cc3ccccc3)C(=O)O)c2oc1=O
InChIInChI=1S/C21H21NO5/c1-12-13(2)21(26)27-19-15(12)8-9-18(23)16(19)11-22-17(20(24)25)10-14-6-4-3-5-7-14/h3-9,17,22-23H,10-11H2,1-2H3,(H,24,25)
InChIKeyLNQHLDWJEICHGF-UHFFFAOYSA-N
XLogP2.90
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
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

2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
CID 42234471
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride
CID 44668199
(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
CID 7076001
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
CID 5428528
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
CID 167496418
(2R)-3-(4-chlorophenyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 45105190
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid
CID 5413023
7-hydroxy-3,4-dimethyl-8-prop-2-enylchromen-2-one
CID 6020802

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid (CID 6081282) is 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid is Cc1c(C)c2ccc(O)c(CNC(Cc3ccccc3)C(=O)O)c2oc1=O.
What is the InChIKey of 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The InChIKey is LNQHLDWJEICHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-12-13(2)21(26)27-19-15(12)8-9-18(23)16(19)11-22-17(20(24)25)10-14-6-4-3-5-7-14/h3-9,17,22-23H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid has a molecular weight of 367.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 6081282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).