(2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C20H27FN2O5 — CID 58757050

IUPAC(2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(COCc1ccc(F)cc1)NCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H27FN2O5/c21-16-9-7-15(8-10-16)13-28-14-18(24)22-11-3-1-2-6-19(25)23-12-4-5-17(23)20(26)27/h7-10,17H,1-6,11-14H2,(H,22,24)(H,26,27)/t17-/m0/s1
InChIKeyVTCXBXOGDZCUBZ-KRWDZBQOSA-N
MW394.44 g/mol
LogP2.09
Rot. Bonds11

About (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58757050) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID58757050
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name(2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(COCc1ccc(F)cc1)NCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H27FN2O5/c21-16-9-7-15(8-10-16)13-28-14-18(24)22-11-3-1-2-6-19(25)23-12-4-5-17(23)20(26)27/h7-10,17H,1-6,11-14H2,(H,22,24)(H,26,27)/t17-/m0/s1
InChIKeyVTCXBXOGDZCUBZ-KRWDZBQOSA-N
XLogP2.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate
CID 22850133
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
Carbobenzyloxyglycylglycyl-L-proline benzyl ester
CID 297813
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
Z-D-Orn(Z)-OH
CID 102777
alpha-N-Carbobenzyloxy-epsilon-N-acryloyl-L-lysine
CID 71457507
Methyl 2-{[1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-YL]formamido}propanoate
CID 19867937
N-(Carbobenzyloxy)-DL-proline
CID 232388
Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
N-alpha-Benzyloxycarbonyl-L-ornithine
CID 7010490
Z-Ala Prolinal
CID 5388928

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 58757050) is (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is O=C(COCc1ccc(F)cc1)NCCCCCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VTCXBXOGDZCUBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27FN2O5/c21-16-9-7-15(8-10-16)13-28-14-18(24)22-11-3-1-2-6-19(25)23-12-4-5-17(23)20(26)27/h7-10,17H,1-6,11-14H2,(H,22,24)(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 394.44 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58757050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).