(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid

C21H23NO6 — CID 6851181

IUPAC(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C21H23NO6/c1-9-13(5)27-18-11(3)19-16(8-15(9)18)10(2)14(21(26)28-19)6-7-17(23)22-12(4)20(24)25/h8,12H,6-7H2,1-5H3,(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyDKQWZWFPKLPPNN-LBPRGKRZSA-N
MW385.42 g/mol
LogP3.29
Rot. Bonds5

About (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid

(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (PubChem CID 6851181) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
PubChem CID6851181
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C21H23NO6/c1-9-13(5)27-18-11(3)19-16(8-15(9)18)10(2)14(21(26)28-19)6-7-17(23)22-12(4)20(24)25/h8,12H,6-7H2,1-5H3,(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyDKQWZWFPKLPPNN-LBPRGKRZSA-N
XLogP3.29
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.29
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-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 123132741
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
CID 906389
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 3840173
3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3559385
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851243
2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
CID 3840770
N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606081
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (CID 6851181) is (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)O)c(C)c3cc2c1C.
What is the InChIKey of (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The InChIKey is DKQWZWFPKLPPNN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23NO6/c1-9-13(5)27-18-11(3)19-16(8-15(9)18)10(2)14(21(26)28-19)6-7-17(23)22-12(4)20(24)25/h8,12H,6-7H2,1-5H3,(H,22,23)(H,24,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 6851181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).