(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid

C17H26N2O5 — CID 69433611

IUPAC(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C2=CCCCC2C[C@H]1C(=O)O
InChIInChI=1S/C17H26N2O5/c1-10(18-16(23)24-17(2,3)4)14(20)19-12-8-6-5-7-11(12)9-13(19)15(21)22/h8,10-11,13H,5-7,9H2,1-4H3,(H,18,23)(H,21,22)/t10-,11?,13-/m0/s1
InChIKeyCYIYNLCEFHMFOW-BJEKPXQXSA-N
MW338.40 g/mol
LogP2.27
Rot. Bonds3

About (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid

(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid (PubChem CID 69433611) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid
PubChem CID69433611
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C2=CCCCC2C[C@H]1C(=O)O
InChIInChI=1S/C17H26N2O5/c1-10(18-16(23)24-17(2,3)4)14(20)19-12-8-6-5-7-11(12)9-13(19)15(21)22/h8,10-11,13H,5-7,9H2,1-4H3,(H,18,23)(H,21,22)/t10-,11?,13-/m0/s1
InChIKeyCYIYNLCEFHMFOW-BJEKPXQXSA-N
XLogP2.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid (CID 69433611) is (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C2=CCCCC2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid?
The InChIKey is CYIYNLCEFHMFOW-BJEKPXQXSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-10(18-16(23)24-17(2,3)4)14(20)19-12-8-6-5-7-11(12)9-13(19)15(21)22/h8,10-11,13H,5-7,9H2,1-4H3,(H,18,23)(H,21,22)/t10-,11?,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid?
(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6-hexahydroindole-2-carboxylic acid is sourced from PubChem (CID 69433611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).