2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C25H28N2O3 — CID 67206539

IUPAC2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3ccccc31)C[C@H](NC(=O)CCc1ccccc1)CC2
InChIInChI=1S/C25H28N2O3/c1-2-21(25(29)30)27-22-11-7-6-10-19(22)20-16-18(13-14-23(20)27)26-24(28)15-12-17-8-4-3-5-9-17/h3-11,18,21H,2,12-16H2,1H3,(H,26,28)(H,29,30)/t18-,21?/m1/s1
InChIKeyAMUJCERZMSPGOD-ITUIMRKVSA-N
MW404.51 g/mol
LogP4.28
Rot. Bonds7

About 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67206539) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67206539
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3ccccc31)C[C@H](NC(=O)CCc1ccccc1)CC2
InChIInChI=1S/C25H28N2O3/c1-2-21(25(29)30)27-22-11-7-6-10-19(22)20-16-18(13-14-23(20)27)26-24(28)15-12-17-8-4-3-5-9-17/h3-11,18,21H,2,12-16H2,1H3,(H,26,28)(H,29,30)/t18-,21?/m1/s1
InChIKeyAMUJCERZMSPGOD-ITUIMRKVSA-N
XLogP4.28
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67206539) is 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3ccccc31)C[C@H](NC(=O)CCc1ccccc1)CC2.
What is the InChIKey of 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is AMUJCERZMSPGOD-ITUIMRKVSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-2-21(25(29)30)27-22-11-7-6-10-19(22)20-16-18(13-14-23(20)27)26-24(28)15-12-17-8-4-3-5-9-17/h3-11,18,21H,2,12-16H2,1H3,(H,26,28)(H,29,30)/t18-,21?/m1/s1.
What are the key properties of 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 404.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67206539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).