2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid

C22H31N3O6 — CID 11350990

IUPAC2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](C2CC2)N[C@@H]1C(=O)NCC(=O)O
InChIInChI=1S/C22H31N3O6/c1-3-13(2)21(31-12-14-7-5-4-6-8-14)17-19(22(28)23-11-16(26)27)24-18(15-9-10-15)20(17)25(29)30/h4-8,13,15,17-21,24H,3,9-12H2,1-2H3,(H,23,28)(H,26,27)/t13-,17+,18-,19-,20-,21-/m0/s1
InChIKeyUXCPHGWNWXEYBQ-HZTATPIOSA-N
MW433.51 g/mol
LogP1.83
Rot. Bonds11

About 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 11350990) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID11350990
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](C2CC2)N[C@@H]1C(=O)NCC(=O)O
InChIInChI=1S/C22H31N3O6/c1-3-13(2)21(31-12-14-7-5-4-6-8-14)17-19(22(28)23-11-16(26)27)24-18(15-9-10-15)20(17)25(29)30/h4-8,13,15,17-21,24H,3,9-12H2,1-2H3,(H,23,28)(H,26,27)/t13-,17+,18-,19-,20-,21-/m0/s1
InChIKeyUXCPHGWNWXEYBQ-HZTATPIOSA-N
XLogP1.83
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.83
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

3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid
CID 67157918
3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 16718113
(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219844
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
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-[[(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
(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one
CID 11139931
butan-2-yloxymethylbenzene;ethane
CID 161043537
[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 158058432
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 71563123

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid (CID 11350990) is 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid is CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](C2CC2)N[C@@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is UXCPHGWNWXEYBQ-HZTATPIOSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-3-13(2)21(31-12-14-7-5-4-6-8-14)17-19(22(28)23-11-16(26)27)24-18(15-9-10-15)20(17)25(29)30/h4-8,13,15,17-21,24H,3,9-12H2,1-2H3,(H,23,28)(H,26,27)/t13-,17+,18-,19-,20-,21-/m0/s1.
What are the key properties of 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 433.51 g/mol, XLogP of 1.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 11350990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).