3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid

C23H29N3O7 — CID 67157918

IUPAC3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)C(OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2ccco2)N[C@@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C23H29N3O7/c1-14(2)22(33-13-15-7-4-3-5-8-15)18-20(23(29)24-11-10-17(27)28)25-19(21(18)26(30)31)16-9-6-12-32-16/h3-9,12,14,18-22,25H,10-11,13H2,1-2H3,(H,24,29)(H,27,28)/t18-,19-,20+,21+,22?/m1/s1
InChIKeyUHEQJTPUUCEOFH-RPKDUVEISA-N
MW459.50 g/mol
LogP2.39
Rot. Bonds11

About 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid

3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 67157918) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID67157918
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)C(OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2ccco2)N[C@@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C23H29N3O7/c1-14(2)22(33-13-15-7-4-3-5-8-15)18-20(23(29)24-11-10-17(27)28)25-19(21(18)26(30)31)16-9-6-12-32-16/h3-9,12,14,18-22,25H,10-11,13H2,1-2H3,(H,24,29)(H,27,28)/t18-,19-,20+,21+,22?/m1/s1
InChIKeyUHEQJTPUUCEOFH-RPKDUVEISA-N
XLogP2.39
TPSA143.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219844
3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 16718113
2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid
CID 11350990
3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219511
methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 102396649
methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 67158501
6-[[(2S,3S,4S,5S)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]hexanoic acid
CID 71562757
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
methyl 3-[[(2R,3S,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 67158146
methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 67158145
3-(furan-2-carbonylamino)propanoic acid
CID 762504
[3-(furan-2-yl)aziridin-2-yl]-phenylmethanone
CID 101449094

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid (CID 67157918) is 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid is CC(C)C(OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2ccco2)N[C@@H]1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is UHEQJTPUUCEOFH-RPKDUVEISA-N. The full InChI is InChI=1S/C23H29N3O7/c1-14(2)22(33-13-15-7-4-3-5-8-15)18-20(23(29)24-11-10-17(27)28)25-19(21(18)26(30)31)16-9-6-12-32-16/h3-9,12,14,18-22,25H,10-11,13H2,1-2H3,(H,24,29)(H,27,28)/t18-,19-,20+,21+,22?/m1/s1.
What are the key properties of 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid?
3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 459.50 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67157918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).