(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid

C31H32N2O7 — CID 178195532

IUPAC(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid
SMILESCC(OCc1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCO[C@H]1C(=O)O
InChIInChI=1S/C31H32N2O7/c1-19(39-17-20-9-3-2-4-10-20)27(29(34)32-26-15-16-38-28(26)30(35)36)33-31(37)40-18-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h2-14,19,25-28H,15-18H2,1H3,(H,32,34)(H,33,37)(H,35,36)/t19?,26-,27?,28+/m0/s1
InChIKeyMTHRRYSTJXNQRY-YGZKFBMPSA-N
MW544.60 g/mol
LogP3.86
Rot. Bonds10

About (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid

(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid (PubChem CID 178195532) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid
PubChem CID178195532
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid
SMILESCC(OCc1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCO[C@H]1C(=O)O
InChIInChI=1S/C31H32N2O7/c1-19(39-17-20-9-3-2-4-10-20)27(29(34)32-26-15-16-38-28(26)30(35)36)33-31(37)40-18-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h2-14,19,25-28H,15-18H2,1H3,(H,32,34)(H,33,37)(H,35,36)/t19?,26-,27?,28+/m0/s1
InChIKeyMTHRRYSTJXNQRY-YGZKFBMPSA-N
XLogP3.86
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]oxolane-2-carboxylic acid
CID 178191249
cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196089
(2R,3S)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178191827
(2R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178198790
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid
CID 51340604
(2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 178193569
(2S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]oxolane-2-carboxylic acid
CID 178193952
(2R,3R)-3-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178191785
2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 165498922
(2S,3S)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178191364
benzyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22444784

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid (CID 178195532) is (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid is CC(OCc1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCO[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid?
The InChIKey is MTHRRYSTJXNQRY-YGZKFBMPSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-19(39-17-20-9-3-2-4-10-20)27(29(34)32-26-15-16-38-28(26)30(35)36)33-31(37)40-18-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h2-14,19,25-28H,15-18H2,1H3,(H,32,34)(H,33,37)(H,35,36)/t19?,26-,27?,28+/m0/s1.
What are the key properties of (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid?
(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid has a molecular weight of 544.60 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid is sourced from PubChem (CID 178195532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).