(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid

C25H23NO6 — CID 6851243

IUPAC(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)O)c(C)c3cc2c1-c1ccccc1
InChIInChI=1S/C25H23NO6/c1-13-17(9-10-22(27)26-14(2)24(28)29)25(30)32-20-12-21-19(11-18(13)20)23(15(3)31-21)16-7-5-4-6-8-16/h4-8,11-12,14H,9-10H2,1-3H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyYDIVDHURCZICIL-AWEZNQCLSA-N
MW433.46 g/mol
LogP4.34
Rot. Bonds6

About (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid

(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (PubChem CID 6851243) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
PubChem CID6851243
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)O)c(C)c3cc2c1-c1ccccc1
InChIInChI=1S/C25H23NO6/c1-13-17(9-10-22(27)26-14(2)24(28)29)25(30)32-20-12-21-19(11-18(13)20)23(15(3)31-21)16-7-5-4-6-8-16/h4-8,11-12,14H,9-10H2,1-3H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyYDIVDHURCZICIL-AWEZNQCLSA-N
XLogP4.34
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3716419
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3559385
3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3777099
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
N-cyclopropyl-2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4869641
3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3799317
2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
CID 3840770
(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 28923826
3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 3720647
(2R)-3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 124536322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (CID 6851243) is (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)O)c(C)c3cc2c1-c1ccccc1.
What is the InChIKey of (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The InChIKey is YDIVDHURCZICIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23NO6/c1-13-17(9-10-22(27)26-14(2)24(28)29)25(30)32-20-12-21-19(11-18(13)20)23(15(3)31-21)16-7-5-4-6-8-16/h4-8,11-12,14H,9-10H2,1-3H3,(H,26,27)(H,28,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid has a molecular weight of 433.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 6851243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).