(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid

C22H25NO7S — CID 28923826

IUPAC(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
SMILESCc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C22H25NO7S/c1-11-13(3)29-18-10-19-16(9-15(11)18)12(2)14(22(27)30-19)5-6-20(24)23-17(21(25)26)7-8-31(4)28/h9-10,17H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t17-,31+/m0/s1
InChIKeyVYOSUBZIMCLPMT-NMEJYPJZSA-N
MW447.51 g/mol
LogP2.74
Rot. Bonds8

About (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid

(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid (PubChem CID 28923826) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
PubChem CID28923826
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
SMILESCc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C22H25NO7S/c1-11-13(3)29-18-10-19-16(9-15(11)18)12(2)14(22(27)30-19)5-6-20(24)23-17(21(25)26)7-8-31(4)28/h9-10,17H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t17-,31+/m0/s1
InChIKeyVYOSUBZIMCLPMT-NMEJYPJZSA-N
XLogP2.74
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3777099
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
(2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid
CID 11862591
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3827747
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851243
5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3716419
N-(3-hydroxypropyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4966618
5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3753115
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid (CID 28923826) is (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid is Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)c(C)c3cc2c1C.
What is the InChIKey of (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?
The InChIKey is VYOSUBZIMCLPMT-NMEJYPJZSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-11-13(3)29-18-10-19-16(9-15(11)18)12(2)14(22(27)30-19)5-6-20(24)23-17(21(25)26)7-8-31(4)28/h9-10,17H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t17-,31+/m0/s1.
What are the key properties of (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?
(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid has a molecular weight of 447.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 28923826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).