2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid

C23H25NO4 — CID 53395080

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
SMILESC=CCCCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H25NO4/c1-3-4-9-14-23(2,21(25)26)24-22(27)28-15-20-18-12-7-5-10-16(18)17-11-6-8-13-19(17)20/h3,5-8,10-13,20H,1,4,9,14-15H2,2H3,(H,24,27)(H,25,26)
InChIKeyMRJFPZWLOJOINV-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.72
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid (PubChem CID 53395080) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
PubChem CID53395080
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
SMILESC=CCCCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H25NO4/c1-3-4-9-14-23(2,21(25)26)24-22(27)28-15-20-18-12-7-5-10-16(18)17-11-6-8-13-19(17)20/h3,5-8,10-13,20H,1,4,9,14-15H2,2H3,(H,24,27)(H,25,26)
InChIKeyMRJFPZWLOJOINV-UHFFFAOYSA-N
XLogP4.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid
CID 118422935
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid
CID 122418787
2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
CID 86280418
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid
CID 59827246
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate
CID 68667175
2-(9H-fluoren-9-ylmethoxymethylamino)-2-methyldec-9-enoic acid
CID 123135970
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid
CID 161001822

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid (CID 53395080) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid is C=CCCCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid?
The InChIKey is MRJFPZWLOJOINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-3-4-9-14-23(2,21(25)26)24-22(27)28-15-20-18-12-7-5-10-16(18)17-11-6-8-13-19(17)20/h3,5-8,10-13,20H,1,4,9,14-15H2,2H3,(H,24,27)(H,25,26).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid is sourced from PubChem (CID 53395080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).