(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C24H43N3O6 — CID 175706142

IUPAC(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C24H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(29)25-17-22(30)27-16-13-14-20(27)23(31)26-19(18-28)24(32)33/h19-20,28H,2-18H2,1H3,(H,25,29)(H,26,31)(H,32,33)/t19-,20-/m0/s1
InChIKeyFRMFVXUVTIKCCI-PMACEKPBSA-N
MW469.62 g/mol
LogP2.36
Rot. Bonds18

About (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 175706142) has the molecular formula C24H43N3O6 and a molecular weight of 469.62 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID175706142
Molecular FormulaC24H43N3O6
Molecular Weight469.62 g/mol
Exact Mass469.32
IUPAC Name(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C24H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(29)25-17-22(30)27-16-13-14-20(27)23(31)26-19(18-28)24(32)33/h19-20,28H,2-18H2,1H3,(H,25,29)(H,26,31)(H,32,33)/t19-,20-/m0/s1
InChIKeyFRMFVXUVTIKCCI-PMACEKPBSA-N
XLogP2.36
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 142945754
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
(2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10096195
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 56947907
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18490553
5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 149390976
(2R)-2-[[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 80749163
N-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 119365379
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 175706142) is (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is FRMFVXUVTIKCCI-PMACEKPBSA-N. The full InChI is InChI=1S/C24H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(29)25-17-22(30)27-16-13-14-20(27)23(31)26-19(18-28)24(32)33/h19-20,28H,2-18H2,1H3,(H,25,29)(H,26,31)(H,32,33)/t19-,20-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 469.62 g/mol, XLogP of 2.36, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 175706142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).