(2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid

C19H27FN2O5 — CID 118243632

IUPAC(2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid
SMILESC[C@@H]1C[C@@H](OCc2ccc(OCC[18F])cc2)CN1C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H27FN2O5/c1-13-10-16(11-22(13)18(23)7-6-17(21)19(24)25)27-12-14-2-4-15(5-3-14)26-9-8-20/h2-5,13,16-17H,6-12,21H2,1H3,(H,24,25)/t13-,16-,17+/m1/s1/i20-1
InChIKeyCMTIFAAQJYGDQR-QCJVTPQUSA-N
MW381.43 g/mol
LogP1.73
Rot. Bonds10

About (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 118243632) has the molecular formula C19H27FN2O5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID118243632
Molecular FormulaC19H27FN2O5
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name(2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid
SMILESC[C@@H]1C[C@@H](OCc2ccc(OCC[18F])cc2)CN1C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H27FN2O5/c1-13-10-16(11-22(13)18(23)7-6-17(21)19(24)25)27-12-14-2-4-15(5-3-14)26-9-8-20/h2-5,13,16-17H,6-12,21H2,1H3,(H,24,25)/t13-,16-,17+/m1/s1/i20-1
InChIKeyCMTIFAAQJYGDQR-QCJVTPQUSA-N
XLogP1.73
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 118243652
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid
CID 145152372
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoic acid
CID 139553940
(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118245943
2-[4-(2-aminoethoxy)phenyl]-1-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
CID 126426546
1-(2-(18F)fluoroethoxy)-4-[(4-methoxyphenoxy)methyl]benzene
CID 127026687
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 57135918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid (CID 118243632) is (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid is C[C@@H]1C[C@@H](OCc2ccc(OCC[18F])cc2)CN1C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is CMTIFAAQJYGDQR-QCJVTPQUSA-N. The full InChI is InChI=1S/C19H27FN2O5/c1-13-10-16(11-22(13)18(23)7-6-17(21)19(24)25)27-12-14-2-4-15(5-3-14)26-9-8-20/h2-5,13,16-17H,6-12,21H2,1H3,(H,24,25)/t13-,16-,17+/m1/s1/i20-1.
What are the key properties of (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 381.43 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118243632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).