(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid

C17H26N2O5 — CID 176514215

IUPAC(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid
SMILESCCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2C=CCC[C@@H]21)C(=O)O
InChIInChI=1S/C17H26N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h4,7,10-14,18H,3,5-6,8-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyAOQNRJQXUCSDIT-PEDHHIEDSA-N
MW338.40 g/mol
LogP1.24
Rot. Bonds7

About (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid (PubChem CID 176514215) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid
PubChem CID176514215
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid
SMILESCCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2C=CCC[C@@H]21)C(=O)O
InChIInChI=1S/C17H26N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h4,7,10-14,18H,3,5-6,8-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyAOQNRJQXUCSDIT-PEDHHIEDSA-N
XLogP1.24
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid (CID 176514215) is (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid is CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2C=CCC[C@@H]21)C(=O)O.
What is the InChIKey of (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid?
The InChIKey is AOQNRJQXUCSDIT-PEDHHIEDSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h4,7,10-14,18H,3,5-6,8-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1.
What are the key properties of (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid is sourced from PubChem (CID 176514215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).