(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid

C22H21NO8 — CID 40854125

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)COc2ccc3ccc(=O)oc3c2)cc1OC
InChIInChI=1S/C22H21NO8/c1-28-17-7-4-14(9-19(17)29-2)16(11-21(25)26)23-20(24)12-30-15-6-3-13-5-8-22(27)31-18(13)10-15/h3-10,16H,11-12H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyUNWKPKROKKBYIF-INIZCTEOSA-N
MW427.41 g/mol
LogP2.52
Rot. Bonds9

About (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid

(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid (PubChem CID 40854125) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
PubChem CID40854125
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)COc2ccc3ccc(=O)oc3c2)cc1OC
InChIInChI=1S/C22H21NO8/c1-28-17-7-4-14(9-19(17)29-2)16(11-21(25)26)23-20(24)12-30-15-6-3-13-5-8-22(27)31-18(13)10-15/h3-10,16H,11-12H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyUNWKPKROKKBYIF-INIZCTEOSA-N
XLogP2.52
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 7045094
3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 45432859
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
N-benzhydryl-2-(2-oxochromen-7-yl)oxyacetamide
CID 2128769
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
N-[1-(5-methylfuran-2-yl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 46510251
methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate
CID 8882388
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 7045097
N-(5-chloro-2-methoxyphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705141
(3R)-3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid
CID 24816576
3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid
CID 74324640

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid (CID 40854125) is (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)COc2ccc3ccc(=O)oc3c2)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
The InChIKey is UNWKPKROKKBYIF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21NO8/c1-28-17-7-4-14(9-19(17)29-2)16(11-21(25)26)23-20(24)12-30-15-6-3-13-5-8-22(27)31-18(13)10-15/h3-10,16H,11-12H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid has a molecular weight of 427.41 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 40854125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).