3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid

C26H28N2O7 — CID 3674779

IUPAC3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)C(=O)O
InChIInChI=1S/C26H28N2O7/c1-4-15(2)24(26(32)33)28-21(29)13-27-22(30)14-34-20-11-10-18-19(17-8-6-5-7-9-17)12-23(31)35-25(18)16(20)3/h5-12,15,24H,4,13-14H2,1-3H3,(H,27,30)(H,28,29)(H,32,33)
InChIKeyXUJDJYDTIYWTCL-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.88
Rot. Bonds10

About 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid

3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 3674779) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
PubChem CID3674779
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)C(=O)O
InChIInChI=1S/C26H28N2O7/c1-4-15(2)24(26(32)33)28-21(29)13-27-22(30)14-34-20-11-10-18-19(17-8-6-5-7-9-17)12-23(31)35-25(18)16(20)3/h5-12,15,24H,4,13-14H2,1-3H3,(H,27,30)(H,28,29)(H,32,33)
InChIKeyXUJDJYDTIYWTCL-UHFFFAOYSA-N
XLogP2.88
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]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

Related Compounds

(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
CID 44667762
N-[(2R)-2-hydroxy-2-phenylethyl]-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40825213
N-(2-hydroxy-2-phenylethyl)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 4838441
3-methyl-N-propan-2-yl-2-[[2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanamide
CID 73256610
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745
5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
CID 46933632
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
CID 71951004
N-(2-methoxyethyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
CID 4967565
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3731948
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8563690

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid (CID 3674779) is 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is XUJDJYDTIYWTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-4-15(2)24(26(32)33)28-21(29)13-27-22(30)14-34-20-11-10-18-19(17-8-6-5-7-9-17)12-23(31)35-25(18)16(20)3/h5-12,15,24H,4,13-14H2,1-3H3,(H,27,30)(H,28,29)(H,32,33).
What are the key properties of 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid?
3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 480.52 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 3674779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).