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

C20H21NO7S — CID 11862591

IUPAC(2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid
SMILESCc1coc2cc3oc(=O)c(CC(=O)N[C@H](CC[S@](C)=O)C(=O)O)c(C)c3cc12
InChIInChI=1S/C20H21NO7S/c1-10-9-27-16-8-17-13(6-12(10)16)11(2)14(20(25)28-17)7-18(22)21-15(19(23)24)4-5-29(3)26/h6,8-9,15H,4-5,7H2,1-3H3,(H,21,22)(H,23,24)/t15-,29+/m1/s1
InChIKeyVRINVXPZWWHUEC-HOLBHBGLSA-N
MW419.46 g/mol
LogP2.04
Rot. Bonds7

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

(2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid (PubChem CID 11862591) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid
PubChem CID11862591
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name(2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid
SMILESCc1coc2cc3oc(=O)c(CC(=O)N[C@H](CC[S@](C)=O)C(=O)O)c(C)c3cc12
InChIInChI=1S/C20H21NO7S/c1-10-9-27-16-8-17-13(6-12(10)16)11(2)14(20(25)28-17)7-18(22)21-15(19(23)24)4-5-29(3)26/h6,8-9,15H,4-5,7H2,1-3H3,(H,21,22)(H,23,24)/t15-,29+/m1/s1
InChIKeyVRINVXPZWWHUEC-HOLBHBGLSA-N
XLogP2.04
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 3721770
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099
(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 28923826
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3827747
4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3362840
5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 40854906
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid
CID 3327050
N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 3603489

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid?
The IUPAC name of (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid (CID 11862591) is (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid?
The canonical SMILES for (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid is Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](CC[S@](C)=O)C(=O)O)c(C)c3cc12.
What is the InChIKey of (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid?
The InChIKey is VRINVXPZWWHUEC-HOLBHBGLSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-10-9-27-16-8-17-13(6-12(10)16)11(2)14(20(25)28-17)7-18(22)21-15(19(23)24)4-5-29(3)26/h6,8-9,15H,4-5,7H2,1-3H3,(H,21,22)(H,23,24)/t15-,29+/m1/s1.
What are the key properties of (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid?
(2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid has a molecular weight of 419.46 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid is sourced from PubChem (CID 11862591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).