2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid

C28H31N3O6 — CID 134205998

IUPAC2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid
SMILESC[C@@H]1C[C@@H](C(=O)N(CC(=O)O)C(=O)[C@@H]2CCCN2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C28H31N3O6/c1-17-13-24(27(35)31(15-25(32)33)26(34)23-11-6-12-29-23)30(14-17)28(36)37-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,17,22-24,29H,6,11-16H2,1H3,(H,32,33)/t17-,23+,24+/m1/s1
InChIKeyCSUWSBJHJAQGLC-CQLNOVPUSA-N
MW505.57 g/mol
LogP2.84
Rot. Bonds6

About 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 134205998) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID134205998
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid
SMILESC[C@@H]1C[C@@H](C(=O)N(CC(=O)O)C(=O)[C@@H]2CCCN2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C28H31N3O6/c1-17-13-24(27(35)31(15-25(32)33)26(34)23-11-6-12-29-23)30(14-17)28(36)37-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,17,22-24,29H,6,11-16H2,1H3,(H,32,33)/t17-,23+,24+/m1/s1
InChIKeyCSUWSBJHJAQGLC-CQLNOVPUSA-N
XLogP2.84
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]acetic acid
CID 24784469
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
9H-fluoren-9-ylmethyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate;(2S)-pyrrolidine-2-carbonyl chloride
CID 174709081
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
9H-fluoren-9-ylmethyl (2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 10830778
9H-fluoren-9-ylmethyl 2-(1-methoxyethyl)-4-methylpyrrolidine-1-carboxylate
CID 91556810
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
9H-fluoren-9-ylmethyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 154574605
(2S)-4-aminooxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 167431338
9H-fluoren-9-ylmethyl (2S,5R)-2-methyl-5-phenylpiperazine-1-carboxylate
CID 154574606

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid (CID 134205998) is 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid is C[C@@H]1C[C@@H](C(=O)N(CC(=O)O)C(=O)[C@@H]2CCCN2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is CSUWSBJHJAQGLC-CQLNOVPUSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-17-13-24(27(35)31(15-25(32)33)26(34)23-11-6-12-29-23)30(14-17)28(36)37-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,17,22-24,29H,6,11-16H2,1H3,(H,32,33)/t17-,23+,24+/m1/s1.
What are the key properties of 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 505.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carbonyl]-[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 134205998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).