(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid

C20H19NO4 — CID 167498989

IUPAC(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(N[C@H](C)CC(=O)O)ccc12
InChIInChI=1S/C20H19NO4/c1-12-5-3-4-6-15(12)17-11-20(24)25-18-10-14(7-8-16(17)18)21-13(2)9-19(22)23/h3-8,10-11,13,21H,9H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyAXRSUGCTXLXFSH-CYBMUJFWSA-N
MW337.38 g/mol
LogP4.04
Rot. Bonds5

About (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid

(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid (PubChem CID 167498989) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
PubChem CID167498989
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(N[C@H](C)CC(=O)O)ccc12
InChIInChI=1S/C20H19NO4/c1-12-5-3-4-6-15(12)17-11-20(24)25-18-10-14(7-8-16(17)18)21-13(2)9-19(22)23/h3-8,10-11,13,21H,9H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyAXRSUGCTXLXFSH-CYBMUJFWSA-N
XLogP4.04
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498735
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167499180
4-(2-methylphenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]chromen-2-one
CID 167498983
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
7-(1-methoxypropan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497899
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid (CID 167498989) is (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid is Cc1ccccc1-c1cc(=O)oc2cc(N[C@H](C)CC(=O)O)ccc12.
What is the InChIKey of (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
The InChIKey is AXRSUGCTXLXFSH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-5-3-4-6-15(12)17-11-20(24)25-18-10-14(7-8-16(17)18)21-13(2)9-19(22)23/h3-8,10-11,13,21H,9H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid has a molecular weight of 337.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid is sourced from PubChem (CID 167498989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).