(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid

C24H25NO4 — CID 168783157

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
SMILESCC#CCC(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H25NO4/c1-4-5-14-24(2,3)21(22(26)27)25-23(28)29-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-21H,14-15H2,1-3H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyTZVAYEGOFWZCNV-NRFANRHFSA-N
MW391.47 g/mol
LogP4.42
Rot. Bonds6

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid (PubChem CID 168783157) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
PubChem CID168783157
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
SMILESCC#CCC(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H25NO4/c1-4-5-14-24(2,3)21(22(26)27)25-23(28)29-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-21H,14-15H2,1-3H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyTZVAYEGOFWZCNV-NRFANRHFSA-N
XLogP4.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
CID 168782962
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
CID 168782997
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-4-ynoic acid
CID 168782983
2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
CID 104807966
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium
CID 168783112
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid
CID 168783007
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 172994731
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
CID 168783064
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
(2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid
CID 51031698
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-enoic acid
CID 168783081

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid (CID 168783157) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid is CC#CCC(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid?
The InChIKey is TZVAYEGOFWZCNV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-5-14-24(2,3)21(22(26)27)25-23(28)29-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-21H,14-15H2,1-3H3,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid is sourced from PubChem (CID 168783157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).