(2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid

C24H25NO8 — CID 171716791

IUPAC(2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid
SMILESCOc1cc2oc(-c3cccc(C(=O)N[C@H](C(=O)O)C(C)C)c3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C24H25NO8/c1-12(2)20(24(28)29)25-23(27)14-8-6-7-13(9-14)16-10-15(26)19-17(33-16)11-18(30-3)21(31-4)22(19)32-5/h6-12,20H,1-5H3,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyCAYMANPUVRXULQ-FQEVSTJZSA-N
MW455.46 g/mol
LogP3.32
Rot. Bonds8

About (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid

(2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid (PubChem CID 171716791) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid
PubChem CID171716791
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name(2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid
SMILESCOc1cc2oc(-c3cccc(C(=O)N[C@H](C(=O)O)C(C)C)c3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C24H25NO8/c1-12(2)20(24(28)29)25-23(27)14-8-6-7-13(9-14)16-10-15(26)19-17(33-16)11-18(30-3)21(31-4)22(19)32-5/h6-12,20H,1-5H3,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyCAYMANPUVRXULQ-FQEVSTJZSA-N
XLogP3.32
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid (CID 171716791) is (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid is COc1cc2oc(-c3cccc(C(=O)N[C@H](C(=O)O)C(C)C)c3)cc(=O)c2c(OC)c1OC.
What is the InChIKey of (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid?
The InChIKey is CAYMANPUVRXULQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25NO8/c1-12(2)20(24(28)29)25-23(27)14-8-6-7-13(9-14)16-10-15(26)19-17(33-16)11-18(30-3)21(31-4)22(19)32-5/h6-12,20H,1-5H3,(H,25,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid has a molecular weight of 455.46 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 171716791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).