dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate

C34H45NO6 — CID 175559236

IUPACdicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate
SMILESC[C@@H](C(O)CO)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H45NO6/c1-22(30(37)20-36)31(33(38)41-32(23-12-4-2-5-13-23)24-14-6-3-7-15-24)35-34(39)40-21-29-27-18-10-8-16-25(27)26-17-9-11-19-28(26)29/h8-11,16-19,22-24,29-32,36-37H,2-7,12-15,20-21H2,1H3,(H,35,39)/t22-,30?,31-/m0/s1
InChIKeyXRFYXOPKLSAISS-DQJDVDLMSA-N
MW563.74 g/mol
LogP5.96
Rot. Bonds10

About dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate

dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate (PubChem CID 175559236) has the molecular formula C34H45NO6 and a molecular weight of 563.74 g/mol. Its IUPAC name is dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate.

Molecular Properties

Compound Namedicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate
PubChem CID175559236
Molecular FormulaC34H45NO6
Molecular Weight563.74 g/mol
Exact Mass563.32
IUPAC Namedicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate
SMILESC[C@@H](C(O)CO)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H45NO6/c1-22(30(37)20-36)31(33(38)41-32(23-12-4-2-5-13-23)24-14-6-3-7-15-24)35-34(39)40-21-29-27-18-10-8-16-25(27)26-17-9-11-19-28(26)29/h8-11,16-19,22-24,29-32,36-37H,2-7,12-15,20-21H2,1H3,(H,35,39)/t22-,30?,31-/m0/s1
InChIKeyXRFYXOPKLSAISS-DQJDVDLMSA-N
XLogP5.96
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate with MolForge

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Related Compounds

dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate
CID 175559233
9H-fluoren-9-ylmethyl N-(1-cyclopentyl-2-hydroxyethyl)carbamate
CID 131162320
(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 121402913
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(3S)-3-cyclohexyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7015473
CID 101486184
CID 101486184
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354

Frequently Asked Questions

What is the IUPAC name of dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate?
The IUPAC name of dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate (CID 175559236) is dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate.
What is the SMILES notation for dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate?
The canonical SMILES for dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate is C[C@@H](C(O)CO)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate?
The InChIKey is XRFYXOPKLSAISS-DQJDVDLMSA-N. The full InChI is InChI=1S/C34H45NO6/c1-22(30(37)20-36)31(33(38)41-32(23-12-4-2-5-13-23)24-14-6-3-7-15-24)35-34(39)40-21-29-27-18-10-8-16-25(27)26-17-9-11-19-28(26)29/h8-11,16-19,22-24,29-32,36-37H,2-7,12-15,20-21H2,1H3,(H,35,39)/t22-,30?,31-/m0/s1.
What are the key properties of dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate?
dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate has a molecular weight of 563.74 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate is sourced from PubChem (CID 175559236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).