3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid

C26H32FN3O6 — CID 16718113

IUPAC3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC[C@H](C)C(OCc1ccccc1F)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C26H32FN3O6/c1-3-16(2)25(36-15-18-11-7-8-12-19(18)27)21-23(26(33)28-14-13-20(31)32)29-22(24(21)30(34)35)17-9-5-4-6-10-17/h4-12,16,21-25,29H,3,13-15H2,1-2H3,(H,28,33)(H,31,32)/t16-,21+,22-,23-,24-,25?/m0/s1
InChIKeyCZMTZDPKVJDETM-WNXXVYOASA-N
MW501.56 g/mol
LogP3.32
Rot. Bonds12

About 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid

3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 16718113) has the molecular formula C26H32FN3O6 and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID16718113
Molecular FormulaC26H32FN3O6
Molecular Weight501.56 g/mol
Exact Mass501.23
IUPAC Name3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC[C@H](C)C(OCc1ccccc1F)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C26H32FN3O6/c1-3-16(2)25(36-15-18-11-7-8-12-19(18)27)21-23(26(33)28-14-13-20(31)32)29-22(24(21)30(34)35)17-9-5-4-6-10-17/h4-12,16,21-25,29H,3,13-15H2,1-2H3,(H,28,33)(H,31,32)/t16-,21+,22-,23-,24-,25?/m0/s1
InChIKeyCZMTZDPKVJDETM-WNXXVYOASA-N
XLogP3.32
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 67158501
methyl 3-[[(2R,3S,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 67158146
3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 71562758
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CID 3402761
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3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 16718113) is 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid is CC[C@H](C)C(OCc1ccccc1F)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@@H]1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is CZMTZDPKVJDETM-WNXXVYOASA-N. The full InChI is InChI=1S/C26H32FN3O6/c1-3-16(2)25(36-15-18-11-7-8-12-19(18)27)21-23(26(33)28-14-13-20(31)32)29-22(24(21)30(34)35)17-9-5-4-6-10-17/h4-12,16,21-25,29H,3,13-15H2,1-2H3,(H,28,33)(H,31,32)/t16-,21+,22-,23-,24-,25?/m0/s1.
What are the key properties of 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid?
3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 501.56 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 16718113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).