(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid

C27H35NO4 — CID 118098305

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
SMILESCCCCCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H35NO4/c1-2-3-4-5-6-7-8-9-18-25(26(29)30)28-27(31)32-19-24-22-16-12-10-14-20(22)21-15-11-13-17-23(21)24/h10-17,24-25H,2-9,18-19H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeyZKMKLCPVASBFKI-VWLOTQADSA-N
MW437.58 g/mol
LogP6.51
Rot. Bonds13

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid (PubChem CID 118098305) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
PubChem CID118098305
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
SMILESCCCCCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H35NO4/c1-2-3-4-5-6-7-8-9-18-25(26(29)30)28-27(31)32-19-24-22-16-12-10-14-20(22)21-15-11-13-17-23(21)24/h10-17,24-25H,2-9,18-19H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeyZKMKLCPVASBFKI-VWLOTQADSA-N
XLogP6.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;prop-2-enyl carbamate
CID 131676597
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid (CID 118098305) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid is CCCCCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid?
The InChIKey is ZKMKLCPVASBFKI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35NO4/c1-2-3-4-5-6-7-8-9-18-25(26(29)30)28-27(31)32-19-24-22-16-12-10-14-20(22)21-15-11-13-17-23(21)24/h10-17,24-25H,2-9,18-19H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid has a molecular weight of 437.58 g/mol, XLogP of 6.51, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid is sourced from PubChem (CID 118098305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).