(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid

C27H32N2O6 — CID 178192771

IUPAC(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid
SMILESCCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@@H](C(=O)O)CO1
InChIInChI=1S/C27H32N2O6/c1-3-16(2)24(25(30)28-13-18-12-17(14-34-18)26(31)32)29-27(33)35-15-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,16-18,23-24H,3,12-15H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t16?,17-,18-,24+/m1/s1
InChIKeyJDCCHBQUPRIWKE-WEVFFDTKSA-N
MW480.56 g/mol
LogP3.55
Rot. Bonds9

About (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid

(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid (PubChem CID 178192771) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid
PubChem CID178192771
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid
SMILESCCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@@H](C(=O)O)CO1
InChIInChI=1S/C27H32N2O6/c1-3-16(2)24(25(30)28-13-18-12-17(14-34-18)26(31)32)29-27(33)35-15-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,16-18,23-24H,3,12-15H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t16?,17-,18-,24+/m1/s1
InChIKeyJDCCHBQUPRIWKE-WEVFFDTKSA-N
XLogP3.55
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid
CID 178192701
(2R,3R)-3-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178191785
(3R,5R)-5-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybutanoyl]amino]methyl]oxolane-3-carboxylic acid
CID 178193373
(3R,5R)-5-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid
CID 178192463
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid
CID 178195933
(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]oxolane-2-carboxylic acid
CID 178191249
trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193669
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid (CID 178192771) is (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid is CCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@@H](C(=O)O)CO1.
What is the InChIKey of (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid?
The InChIKey is JDCCHBQUPRIWKE-WEVFFDTKSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-16(2)24(25(30)28-13-18-12-17(14-34-18)26(31)32)29-27(33)35-15-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,16-18,23-24H,3,12-15H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t16?,17-,18-,24+/m1/s1.
What are the key properties of (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid?
(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 178192771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).