(2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid

C26H48N2O5 — CID 10096195

IUPAC(2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(30)27-22(21-29)25(31)28-20-17-18-23(28)26(32)33/h22-23,29H,2-21H2,1H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1
InChIKeyCJQMGXVSBYMTQW-GOTSBHOMSA-N
MW468.68 g/mol
LogP4.80
Rot. Bonds20

About (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10096195) has the molecular formula C26H48N2O5 and a molecular weight of 468.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10096195
Molecular FormulaC26H48N2O5
Molecular Weight468.68 g/mol
Exact Mass468.36
IUPAC Name(2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(30)27-22(21-29)25(31)28-20-17-18-23(28)26(32)33/h22-23,29H,2-21H2,1H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1
InChIKeyCJQMGXVSBYMTQW-GOTSBHOMSA-N
XLogP4.80
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.68
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18235671
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 118709853
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18485056
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 118874135
CID 160598111
CID 160598111
benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 10416430
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18490552
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid (CID 10096195) is (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CJQMGXVSBYMTQW-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(30)27-22(21-29)25(31)28-20-17-18-23(28)26(32)33/h22-23,29H,2-21H2,1H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 468.68 g/mol, XLogP of 4.80, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10096195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).