[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium

C29H39N3O4+2 — CID 168783112

IUPAC[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium
SMILESCC#CC(C[N+](C)(C)C)(C[N+](C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C29H37N3O4/c1-8-17-29(19-31(2,3)4,20-32(5,6)7)26(27(33)34)30-28(35)36-18-25-23-15-11-9-13-21(23)22-14-10-12-16-24(22)25/h9-16,25-26H,18-20H2,1-7H3/p+2/t26-/m0/s1
InChIKeyMYWKRQGFAILNNN-SANMLTNESA-P
MW493.65 g/mol
LogP3.40
Rot. Bonds9

About [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium

[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium (PubChem CID 168783112) has the molecular formula C29H39N3O4+2 and a molecular weight of 493.65 g/mol. Its IUPAC name is [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium
PubChem CID168783112
Molecular FormulaC29H39N3O4+2
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium
SMILESCC#CC(C[N+](C)(C)C)(C[N+](C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C29H37N3O4/c1-8-17-29(19-31(2,3)4,20-32(5,6)7)26(27(33)34)30-28(35)36-18-25-23-15-11-9-13-21(23)22-14-10-12-16-24(22)25/h9-16,25-26H,18-20H2,1-7H3/p+2/t26-/m0/s1
InChIKeyMYWKRQGFAILNNN-SANMLTNESA-P
XLogP3.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
CID 168782997
[2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
CID 168783016
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-4-ynoic acid
CID 168782983
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
[(2R)-2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylpent-4-enyl]-trimethylazanium
CID 168783080
[4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
CID 168782923
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
CID 168782962
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid
CID 15045087
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid
CID 135021468

Frequently Asked Questions

What is the IUPAC name of [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium?
The IUPAC name of [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium (CID 168783112) is [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium.
What is the SMILES notation for [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium?
The canonical SMILES for [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium is CC#CC(C[N+](C)(C)C)(C[N+](C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium?
The InChIKey is MYWKRQGFAILNNN-SANMLTNESA-P. The full InChI is InChI=1S/C29H37N3O4/c1-8-17-29(19-31(2,3)4,20-32(5,6)7)26(27(33)34)30-28(35)36-18-25-23-15-11-9-13-21(23)22-14-10-12-16-24(22)25/h9-16,25-26H,18-20H2,1-7H3/p+2/t26-/m0/s1.
What are the key properties of [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium?
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium has a molecular weight of 493.65 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium is sourced from PubChem (CID 168783112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).