(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid

C21H21NO6 — CID 6851207

IUPAC(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C21H21NO6/c1-10-13-7-15-12-5-3-4-6-16(12)27-18(15)9-17(13)28-21(26)14(10)8-19(23)22-11(2)20(24)25/h7,9,11H,3-6,8H2,1-2H3,(H,22,23)(H,24,25)/t11-/m0/s1
InChIKeyBYZHIYDJQGXYJS-NSHDSACASA-N
MW383.40 g/mol
LogP2.86
Rot. Bonds4

About (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid

(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid (PubChem CID 6851207) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
PubChem CID6851207
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C21H21NO6/c1-10-13-7-15-12-5-3-4-6-16(12)27-18(15)9-17(13)28-21(26)14(10)8-19(23)22-11(2)20(24)25/h7,9,11H,3-6,8H2,1-2H3,(H,22,23)(H,24,25)/t11-/m0/s1
InChIKeyBYZHIYDJQGXYJS-NSHDSACASA-N
XLogP2.86
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
(2S)-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 6851189
N-(2-methoxyethyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
CID 4967923
3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 3779151
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 3832640
3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
CID 707762
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
1-[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]piperidine-2-carboxylic acid
CID 4593784
N-(3-imidazol-1-ylpropyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
CID 4869657
3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid
CID 71584028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid (CID 6851207) is (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid is Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4.
What is the InChIKey of (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid?
The InChIKey is BYZHIYDJQGXYJS-NSHDSACASA-N. The full InChI is InChI=1S/C21H21NO6/c1-10-13-7-15-12-5-3-4-6-16(12)27-18(15)9-17(13)28-21(26)14(10)8-19(23)22-11(2)20(24)25/h7,9,11H,3-6,8H2,1-2H3,(H,22,23)(H,24,25)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid has a molecular weight of 383.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 6851207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).