2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C27H31FN2O5 — CID 67427578

IUPAC2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)CCc1ccc(OC)cc1OC)CC2
InChIInChI=1S/C27H31FN2O5/c1-4-22(27(32)33)30-23-10-7-17(28)13-20(23)21-14-18(8-11-24(21)30)29-26(31)12-6-16-5-9-19(34-2)15-25(16)35-3/h5,7,9-10,13,15,18,22H,4,6,8,11-12,14H2,1-3H3,(H,29,31)(H,32,33)/t18-,22?/m0/s1
InChIKeyGUTOSVCJDBWGHL-HXBUSHRASA-N
MW482.55 g/mol
LogP4.44
Rot. Bonds9

About 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67427578) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67427578
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)CCc1ccc(OC)cc1OC)CC2
InChIInChI=1S/C27H31FN2O5/c1-4-22(27(32)33)30-23-10-7-17(28)13-20(23)21-14-18(8-11-24(21)30)29-26(31)12-6-16-5-9-19(34-2)15-25(16)35-3/h5,7,9-10,13,15,18,22H,4,6,8,11-12,14H2,1-3H3,(H,29,31)(H,32,33)/t18-,22?/m0/s1
InChIKeyGUTOSVCJDBWGHL-HXBUSHRASA-N
XLogP4.44
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67427578) is 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)CCc1ccc(OC)cc1OC)CC2.
What is the InChIKey of 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is GUTOSVCJDBWGHL-HXBUSHRASA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-4-22(27(32)33)30-23-10-7-17(28)13-20(23)21-14-18(8-11-24(21)30)29-26(31)12-6-16-5-9-19(34-2)15-25(16)35-3/h5,7,9-10,13,15,18,22H,4,6,8,11-12,14H2,1-3H3,(H,29,31)(H,32,33)/t18-,22?/m0/s1.
What are the key properties of 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 482.55 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67427578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).