(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H30N2O5 — CID 58153686

IUPAC(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIInChI=1S/C18H30N2O5/c1-3-4-8-13(17(22)23)19-11(2)16(21)20-14-9-6-5-7-12(14)10-15(20)18(24)25/h11-15,19H,3-10H2,1-2H3,(H,22,23)(H,24,25)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyWRXRVEMKQABRHY-YTFOTSKYSA-N
MW354.45 g/mol
LogP1.85
Rot. Bonds8

About (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 58153686) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID58153686
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIInChI=1S/C18H30N2O5/c1-3-4-8-13(17(22)23)19-11(2)16(21)20-14-9-6-5-7-12(14)10-15(20)18(24)25/h11-15,19H,3-10H2,1-2H3,(H,22,23)(H,24,25)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyWRXRVEMKQABRHY-YTFOTSKYSA-N
XLogP1.85
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 58153686) is (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O.
What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is WRXRVEMKQABRHY-YTFOTSKYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-3-4-8-13(17(22)23)19-11(2)16(21)20-14-9-6-5-7-12(14)10-15(20)18(24)25/h11-15,19H,3-10H2,1-2H3,(H,22,23)(H,24,25)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 58153686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).