1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

About 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 70359690) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name	1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID	70359690
Molecular Formula	C21H26N2O5
Molecular Weight	386.45 g/mol
Exact Mass	386.18
IUPAC Name	1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILES	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CC=CC21
InChI	InChI=1S/C21H26N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-7,9,13,15-18,22H,8,10-12H2,1H3,(H,25,26)(H,27,28)/t13-,15?,16-,17?,18?/m0/s1
InChIKey	HFVYXWFJYDBFIJ-GCGVSIEWSA-N
XLogP	1.68
TPSA	106.94 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 70359690) is 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CC=CC21.

What is the InChIKey of 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?

The InChIKey is HFVYXWFJYDBFIJ-GCGVSIEWSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-7,9,13,15-18,22H,8,10-12H2,1H3,(H,25,26)(H,27,28)/t13-,15?,16-,17?,18?/m0/s1.

What are the key properties of 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?

1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 70359690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).