(2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid

C11H20N2O2 — CID 57166239

IUPAC(2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid
SMILESCCCCC[C@@H]1N=C(N)[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C11H20N2O2/c1-3-4-5-6-8-7(2)9(11(14)15)10(12)13-8/h7-9H,3-6H2,1-2H3,(H2,12,13)(H,14,15)/t7-,8+,9-/m1/s1
InChIKeyYPGGTJSSAFQMKJ-HRDYMLBCSA-N
MW212.29 g/mol
LogP1.64
Rot. Bonds5

About (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid

(2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid (PubChem CID 57166239) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid
PubChem CID57166239
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid
SMILESCCCCC[C@@H]1N=C(N)[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C11H20N2O2/c1-3-4-5-6-8-7(2)9(11(14)15)10(12)13-8/h7-9H,3-6H2,1-2H3,(H2,12,13)(H,14,15)/t7-,8+,9-/m1/s1
InChIKeyYPGGTJSSAFQMKJ-HRDYMLBCSA-N
XLogP1.64
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine
CID 67622840
(3S,4S)-5-amino-2-pentyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-4-ol
CID 57162465
(2R,3R,4R)-5-amino-2-pentyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-4-ol
CID 67622180
2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid
CID 125434573
ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 11834585
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
carbonic acid;bis(hexane)
CID 173367789
(4R,5R)-4-butyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 130879354
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
(3R)-1-amino-3-undecyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylic acid
CID 132966100
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
CID 140932694

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid?
The IUPAC name of (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid (CID 57166239) is (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid is CCCCC[C@@H]1N=C(N)[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid?
The InChIKey is YPGGTJSSAFQMKJ-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-4-5-6-8-7(2)9(11(14)15)10(12)13-8/h7-9H,3-6H2,1-2H3,(H2,12,13)(H,14,15)/t7-,8+,9-/m1/s1.
What are the key properties of (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid?
(2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 57166239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).