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

C26H30N2O6 — CID 178192701

IUPAC(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@@H](C(=O)O)CO1
InChIInChI=1S/C26H30N2O6/c1-15(2)23(24(29)27-12-17-11-16(13-33-17)25(30)31)28-26(32)34-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,15-17,22-23H,11-14H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t16-,17-,23+/m1/s1
InChIKeyRHXGQDUTJZRRGR-QZMQVMSPSA-N
MW466.53 g/mol
LogP3.16
Rot. Bonds8

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

(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid (PubChem CID 178192701) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid
PubChem CID178192701
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@@H](C(=O)O)CO1
InChIInChI=1S/C26H30N2O6/c1-15(2)23(24(29)27-12-17-11-16(13-33-17)25(30)31)28-26(32)34-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,15-17,22-23H,11-14H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t16-,17-,23+/m1/s1
InChIKeyRHXGQDUTJZRRGR-QZMQVMSPSA-N
XLogP3.16
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid
CID 178192771
(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
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid
CID 178195933
(2R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199308
trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193669
(2R,3R)-3-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178191785
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid (CID 178192701) is (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid is CC(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-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid?
The InChIKey is RHXGQDUTJZRRGR-QZMQVMSPSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-15(2)23(24(29)27-12-17-11-16(13-33-17)25(30)31)28-26(32)34-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,15-17,22-23H,11-14H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t16-,17-,23+/m1/s1.
What are the key properties of (3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid?
(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 3.16, 8 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-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 178192701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).