(3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid

C19H20N2O6 — CID 70778556

IUPAC(3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C19H20N2O6/c22-17(20-8-13-6-7-16(27-13)19(25)26)11-21-9-14(15(10-21)18(23)24)12-4-2-1-3-5-12/h1-7,14-15H,8-11H2,(H,20,22)(H,23,24)(H,25,26)/t14-,15+/m0/s1
InChIKeyMQKLGZIWJCSIEI-LSDHHAIUSA-N
MW372.38 g/mol
LogP1.39
Rot. Bonds7

About (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70778556) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70778556
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name(3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C19H20N2O6/c22-17(20-8-13-6-7-16(27-13)19(25)26)11-21-9-14(15(10-21)18(23)24)12-4-2-1-3-5-12/h1-7,14-15H,8-11H2,(H,20,22)(H,23,24)(H,25,26)/t14-,15+/m0/s1
InChIKeyMQKLGZIWJCSIEI-LSDHHAIUSA-N
XLogP1.39
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

5-[(4-Methoxy-benzoylamino)-methyl]-furan-2-carboxylic acid
CID 976896
5-[4-(2-Furylcarbonyl)piperazino]-5-oxo-3-phenylpentanoic acid
CID 2812276
1-{5-[(Furan-2-carbonyl)-amino]-4-oxo-6-phenyl-hexanoyl}-pyrrolidine-2-carboxylic acid
CID 44385469
2-N-methyl-5-[(1S)-1-phenylethyl]-4-N-propylfuran-2,4-dicarboxamide
CID 146434232
4-N-(2-hydroxyethyl)-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 146434338
4-N-ethyl-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 164628635
5-{[(2,5-Dimethyl-furan-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid
CID 844970
US9006249, Example 49-3
CID 59608322
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]furan-2-carboxylic acid;hydrochloride
CID 44571995
(2R)-2-amino-3-[[5-(2-ethylphenyl)furan-2-carbonyl]amino]propanoic acid
CID 166627688
(2R)-2-amino-3-[(5-naphthalen-1-ylfuran-2-carbonyl)amino]propanoic acid
CID 166632072
(2R)-2-amino-3-[[5-(2-methylphenyl)furan-2-carbonyl]amino]propanoic acid
CID 166632216

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 70778556) is (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid is O=C(CN1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)NCc1ccc(C(=O)O)o1.
What is the InChIKey of (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is MQKLGZIWJCSIEI-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H20N2O6/c22-17(20-8-13-6-7-16(27-13)19(25)26)11-21-9-14(15(10-21)18(23)24)12-4-2-1-3-5-12/h1-7,14-15H,8-11H2,(H,20,22)(H,23,24)(H,25,26)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70778556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).