(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid

C21H21NO5 — CID 5449848

IUPAC(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O
InChIInChI=1S/C21H21NO5/c1-12(2)19(21(25)26)22-11-16-17(23)9-8-14-15(10-18(24)27-20(14)16)13-6-4-3-5-7-13/h3-10,12,19,22-23H,11H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyYOCIUTZYUSFEOO-IBGZPJMESA-N
MW367.40 g/mol
LogP3.36
Rot. Bonds6

About (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid

(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid (PubChem CID 5449848) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
PubChem CID5449848
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O
InChIInChI=1S/C21H21NO5/c1-12(2)19(21(25)26)22-11-16-17(23)9-8-14-15(10-18(24)27-20(14)16)13-6-4-3-5-7-13/h3-10,12,19,22-23H,11H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyYOCIUTZYUSFEOO-IBGZPJMESA-N
XLogP3.36
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 ≤ 53.36
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

(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one
CID 143665253
(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
CID 6951436
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
CID 167496418
2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid
CID 5466064
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
CID 40646841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid (CID 5449848) is (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O.
What is the InChIKey of (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is YOCIUTZYUSFEOO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO5/c1-12(2)19(21(25)26)22-11-16-17(23)9-8-14-15(10-18(24)27-20(14)16)13-6-4-3-5-7-13/h3-10,12,19,22-23H,11H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid?
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 367.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 5449848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).