(2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid

C22H42N2O4 — CID 170166190

IUPAC(2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCOC(=O)CCCCCN1C[C@H](N)C[C@H]1C(=O)O
InChIInChI=1S/C22H42N2O4/c1-2-3-4-5-6-7-8-9-13-16-28-21(25)14-11-10-12-15-24-18-19(23)17-20(24)22(26)27/h19-20H,2-18,23H2,1H3,(H,26,27)/t19-,20+/m1/s1
InChIKeyUWADKIFJJXXQQG-UXHICEINSA-N
MW398.59 g/mol
LogP4.11
Rot. Bonds17

About (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid (PubChem CID 170166190) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid
PubChem CID170166190
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Name(2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCOC(=O)CCCCCN1C[C@H](N)C[C@H]1C(=O)O
InChIInChI=1S/C22H42N2O4/c1-2-3-4-5-6-7-8-9-13-16-28-21(25)14-11-10-12-15-24-18-19(23)17-20(24)22(26)27/h19-20H,2-18,23H2,1H3,(H,26,27)/t19-,20+/m1/s1
InChIKeyUWADKIFJJXXQQG-UXHICEINSA-N
XLogP4.11
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid (CID 170166190) is (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid is CCCCCCCCCCCOC(=O)CCCCCN1C[C@H](N)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UWADKIFJJXXQQG-UXHICEINSA-N. The full InChI is InChI=1S/C22H42N2O4/c1-2-3-4-5-6-7-8-9-13-16-28-21(25)14-11-10-12-15-24-18-19(23)17-20(24)22(26)27/h19-20H,2-18,23H2,1H3,(H,26,27)/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid has a molecular weight of 398.59 g/mol, XLogP of 4.11, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170166190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).