(2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C17H31N3O5 — CID 5487171

IUPAC(2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCCCCCCN)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H31N3O5/c1-12(15(21)20-11-7-9-14(20)17(24)25)19-13(16(22)23)8-5-3-2-4-6-10-18/h12-14,19H,2-11,18H2,1H3,(H,22,23)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyBVFMABDUHNUCMQ-IHRRRGAJSA-N
MW357.45 g/mol
LogP0.79
Rot. Bonds12

About (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 5487171) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID5487171
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name(2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCCCCCCN)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H31N3O5/c1-12(15(21)20-11-7-9-14(20)17(24)25)19-13(16(22)23)8-5-3-2-4-6-10-18/h12-14,19H,2-11,18H2,1H3,(H,22,23)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyBVFMABDUHNUCMQ-IHRRRGAJSA-N
XLogP0.79
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 5487171) is (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCCCCCCN)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BVFMABDUHNUCMQ-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-12(15(21)20-11-7-9-14(20)17(24)25)19-13(16(22)23)8-5-3-2-4-6-10-18/h12-14,19H,2-11,18H2,1H3,(H,22,23)(H,24,25)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 0.79, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5487171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).