(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid

C27H35NO4 — CID 97114140

IUPAC(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid
SMILESNCCCCCCCCCC[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H35NO4/c28-18-12-6-4-2-1-3-5-7-17-24(26(29)30)27(31)32-19-25-22-15-10-8-13-20(22)21-14-9-11-16-23(21)25/h8-11,13-16,24-25H,1-7,12,17-19,28H2,(H,29,30)/t24-/m0/s1
InChIKeyQACHIUJZSOWOAX-DEOSSOPVSA-N
MW437.58 g/mol
LogP5.51
Rot. Bonds14

About (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid

(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid (PubChem CID 97114140) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid.

Molecular Properties

Compound Name(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid
PubChem CID97114140
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid
SMILESNCCCCCCCCCC[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H35NO4/c28-18-12-6-4-2-1-3-5-7-17-24(26(29)30)27(31)32-19-25-22-15-10-8-13-20(22)21-14-9-11-16-23(21)25/h8-11,13-16,24-25H,1-7,12,17-19,28H2,(H,29,30)/t24-/m0/s1
InChIKeyQACHIUJZSOWOAX-DEOSSOPVSA-N
XLogP5.51
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

10-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)decanoic acid
CID 141018797
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
(2S)-6-amino-2-[deuterio(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
CID 175950732
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2S)-6-amino-2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 171853524
2,6-diamino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 74001834
(2R)-2,6-diamino-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonyl)hexanoic acid
CID 166520056
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-oxohexan-2-yl]carbamate
CID 124582995
(6R)-6-amino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 96559700
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151

Frequently Asked Questions

What is the IUPAC name of (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid?
The IUPAC name of (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid (CID 97114140) is (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid.
What is the SMILES notation for (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid?
The canonical SMILES for (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid is NCCCCCCCCCC[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid?
The InChIKey is QACHIUJZSOWOAX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35NO4/c28-18-12-6-4-2-1-3-5-7-17-24(26(29)30)27(31)32-19-25-22-15-10-8-13-20(22)21-14-9-11-16-23(21)25/h8-11,13-16,24-25H,1-7,12,17-19,28H2,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid?
(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid has a molecular weight of 437.58 g/mol, XLogP of 5.51, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid is sourced from PubChem (CID 97114140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).