(2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid

C22H25NO6 — CID 8016122

IUPAC(2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid
SMILESCc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c12
InChIInChI=1S/C22H25NO6/c1-10(2)6-15(21(25)26)23-17(24)8-14-13(5)19-16(29-22(14)27)7-11(3)18-12(4)9-28-20(18)19/h7,9-10,15H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyNHGBUIVLEYBCEO-HNNXBMFYSA-N
MW399.44 g/mol
LogP3.62
Rot. Bonds6

About (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid (PubChem CID 8016122) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid
PubChem CID8016122
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid
SMILESCc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c12
InChIInChI=1S/C22H25NO6/c1-10(2)6-15(21(25)26)23-17(24)8-14-13(5)19-16(29-22(14)27)7-11(3)18-12(4)9-28-20(18)19/h7,9-10,15H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyNHGBUIVLEYBCEO-HNNXBMFYSA-N
XLogP3.62
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid (CID 8016122) is (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid is Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c12.
What is the InChIKey of (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid?
The InChIKey is NHGBUIVLEYBCEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-10(2)6-15(21(25)26)23-17(24)8-14-13(5)19-16(29-22(14)27)7-11(3)18-12(4)9-28-20(18)19/h7,9-10,15H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid has a molecular weight of 399.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 8016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).