1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

C17H22N2O6 — CID 118243652

IUPAC1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESN[C@@H](CCC(=O)N1CC(OCc2ccccc2)CC1C(=O)O)C(=O)O
InChIInChI=1S/C17H22N2O6/c18-13(16(21)22)6-7-15(20)19-9-12(8-14(19)17(23)24)25-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,18H2,(H,21,22)(H,23,24)/t12?,13-,14?/m0/s1
InChIKeyIWFBQIKODQEVCY-MOKVOYLWSA-N
MW350.37 g/mol
LogP0.45
Rot. Bonds8

About 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 118243652) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID118243652
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESN[C@@H](CCC(=O)N1CC(OCc2ccccc2)CC1C(=O)O)C(=O)O
InChIInChI=1S/C17H22N2O6/c18-13(16(21)22)6-7-15(20)19-9-12(8-14(19)17(23)24)25-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,18H2,(H,21,22)(H,23,24)/t12?,13-,14?/m0/s1
InChIKeyIWFBQIKODQEVCY-MOKVOYLWSA-N
XLogP0.45
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
(2S)-2-amino-5-[(2R,4R)-4-[[4-(2-(18F)fluoroethoxy)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-5-oxopentanoic acid
CID 118243632
(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118245943
4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid
CID 154928693
(2R,4S)-2-(methoxymethoxycarbonyl)-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174236608
(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 141020233
(4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 59060100
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 142089520
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate
CID 70890702

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 118243652) is 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is N[C@@H](CCC(=O)N1CC(OCc2ccccc2)CC1C(=O)O)C(=O)O.
What is the InChIKey of 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is IWFBQIKODQEVCY-MOKVOYLWSA-N. The full InChI is InChI=1S/C17H22N2O6/c18-13(16(21)22)6-7-15(20)19-9-12(8-14(19)17(23)24)25-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,18H2,(H,21,22)(H,23,24)/t12?,13-,14?/m0/s1.
What are the key properties of 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118243652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).