(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C22H29NO5S — CID 57394944

IUPAC(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(SC(CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIInChI=1S/C22H29NO5S/c1-14(29-19(22(27)28)12-11-15-7-3-2-4-8-15)20(24)23-17-10-6-5-9-16(17)13-18(23)21(25)26/h2-4,7-8,14,16-19H,5-6,9-13H2,1H3,(H,25,26)(H,27,28)/t14?,16?,17?,18-,19?/m0/s1
InChIKeyYUDBOKPHDYWHTN-SIDSJNRISA-N
MW419.54 g/mol
LogP3.44
Rot. Bonds8

About (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 57394944) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID57394944
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(SC(CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIInChI=1S/C22H29NO5S/c1-14(29-19(22(27)28)12-11-15-7-3-2-4-8-15)20(24)23-17-10-6-5-9-16(17)13-18(23)21(25)26/h2-4,7-8,14,16-19H,5-6,9-13H2,1H3,(H,25,26)(H,27,28)/t14?,16?,17?,18-,19?/m0/s1
InChIKeyYUDBOKPHDYWHTN-SIDSJNRISA-N
XLogP3.44
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 57394944) is (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(SC(CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YUDBOKPHDYWHTN-SIDSJNRISA-N. The full InChI is InChI=1S/C22H29NO5S/c1-14(29-19(22(27)28)12-11-15-7-3-2-4-8-15)20(24)23-17-10-6-5-9-16(17)13-18(23)21(25)26/h2-4,7-8,14,16-19H,5-6,9-13H2,1H3,(H,25,26)(H,27,28)/t14?,16?,17?,18-,19?/m0/s1.
What are the key properties of (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 419.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 57394944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).