(2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid

C11H21N3O3 — CID 140967117

IUPAC(2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid
SMILES[2H]N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C11H21N3O3/c12-6-2-1-4-9(11(16)17)14-10(15)8-5-3-7-13-8/h8-9,13H,1-7,12H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1/i/hD
InChIKeyRVQDZELMXZRSSI-MVFRVHBGSA-N
MW244.31 g/mol
LogP-0.56
Rot. Bonds7

About (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 140967117) has the molecular formula C11H21N3O3 and a molecular weight of 244.31 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID140967117
Molecular FormulaC11H21N3O3
Molecular Weight244.31 g/mol
Exact Mass244.16
IUPAC Name(2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid
SMILES[2H]N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C11H21N3O3/c12-6-2-1-4-9(11(16)17)14-10(15)8-5-3-7-13-8/h8-9,13H,1-7,12H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1/i/hD
InChIKeyRVQDZELMXZRSSI-MVFRVHBGSA-N
XLogP-0.56
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid
CID 67743849
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743850
(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743848
(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 145457434
(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 145457418
(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 145457448
(2S)-6-amino-2-(cyclohexanecarbonylamino)hexanoic acid
CID 22838737
(2S)-6-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 71357794
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175753232
6-amino-2-[[3-(1H-imidazol-5-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]hexanoic acid;copper
CID 67545897
(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 42601904
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175763477

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid (CID 140967117) is (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid is [2H]N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is RVQDZELMXZRSSI-MVFRVHBGSA-N. The full InChI is InChI=1S/C11H21N3O3/c12-6-2-1-4-9(11(16)17)14-10(15)8-5-3-7-13-8/h8-9,13H,1-7,12H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1/i/hD.
What are the key properties of (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 244.31 g/mol, XLogP of -0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-1-deuteriopyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 140967117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).