(2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid

C27H30N2O6 — CID 178192557

IUPAC(2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1C(=O)[C@H]1OCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O6/c1-27(25(31)32)12-6-13-29(27)24(30)23-17(11-14-34-23)15-28-26(33)35-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,17,22-23H,6,11-16H2,1H3,(H,28,33)(H,31,32)/t17-,23-,27-/m0/s1
InChIKeyPBBUNMATMOAYQZ-IPZQTHRPSA-N
MW478.55 g/mol
LogP3.40
Rot. Bonds6

About (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 178192557) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID178192557
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1C(=O)[C@H]1OCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O6/c1-27(25(31)32)12-6-13-29(27)24(30)23-17(11-14-34-23)15-28-26(33)35-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,17,22-23H,6,11-16H2,1H3,(H,28,33)(H,31,32)/t17-,23-,27-/m0/s1
InChIKeyPBBUNMATMOAYQZ-IPZQTHRPSA-N
XLogP3.40
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 178193340
4-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]morpholine-2-carboxylic acid
CID 178192493
(2S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 178192821
2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 178198792
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]oxolane-3-carboxylic acid
CID 178191221
2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 178198746
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 178196010
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-3-methylpiperidine-3-carboxylic acid
CID 178195821
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178193341
(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178194074
2-[[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]methyl]-2-methylbutanoic acid
CID 178193369
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-propylamino]propanoic acid
CID 178193354

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid (CID 178192557) is (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)CCCN1C(=O)[C@H]1OCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PBBUNMATMOAYQZ-IPZQTHRPSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-27(25(31)32)12-6-13-29(27)24(30)23-17(11-14-34-23)15-28-26(33)35-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,17,22-23H,6,11-16H2,1H3,(H,28,33)(H,31,32)/t17-,23-,27-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178192557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).