(2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C15H27N2O5+ — CID 57121848

IUPAC(2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@@H](N)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-9-6-5-7-17(9,14(21)22)12(18)11(16)8-10(13(19)20)15(2,3)4/h9-11H,5-8,16H2,1-4H3,(H-,19,20,21,22)/p+1/t9-,10?,11+,17?/m1/s1
InChIKeyDNBYBMVAZLMADV-NFNPTBNRSA-O
MW315.39 g/mol
LogP1.65
Rot. Bonds4

About (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57121848) has the molecular formula C15H27N2O5+ and a molecular weight of 315.39 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57121848
Molecular FormulaC15H27N2O5+
Molecular Weight315.39 g/mol
Exact Mass315.19
IUPAC Name(2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@@H](N)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-9-6-5-7-17(9,14(21)22)12(18)11(16)8-10(13(19)20)15(2,3)4/h9-11H,5-8,16H2,1-4H3,(H-,19,20,21,22)/p+1/t9-,10?,11+,17?/m1/s1
InChIKeyDNBYBMVAZLMADV-NFNPTBNRSA-O
XLogP1.65
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57121848) is (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@@H](N)CC(C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is DNBYBMVAZLMADV-NFNPTBNRSA-O. The full InChI is InChI=1S/C15H26N2O5/c1-9-6-5-7-17(9,14(21)22)12(18)11(16)8-10(13(19)20)15(2,3)4/h9-11H,5-8,16H2,1-4H3,(H-,19,20,21,22)/p+1/t9-,10?,11+,17?/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-amino-4-carboxy-5,5-dimethylhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57121848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).