(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid

C22H25NO4 — CID 90132724

IUPAC(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
SMILESC[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO4/c1-15(21(24)25)8-6-7-13-23-22(26)27-14-20-18-11-4-2-9-16(18)17-10-3-5-12-19(17)20/h2-5,9-12,15,20H,6-8,13-14H2,1H3,(H,23,26)(H,24,25)/t15-/m0/s1
InChIKeyCKZUKJLVUDLVMC-HNNXBMFYSA-N
MW367.45 g/mol
LogP4.42
Rot. Bonds8

About (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid (PubChem CID 90132724) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
PubChem CID90132724
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
SMILESC[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO4/c1-15(21(24)25)8-6-7-13-23-22(26)27-14-20-18-11-4-2-9-16(18)17-10-3-5-12-19(17)20/h2-5,9-12,15,20H,6-8,13-14H2,1H3,(H,23,26)(H,24,25)/t15-/m0/s1
InChIKeyCKZUKJLVUDLVMC-HNNXBMFYSA-N
XLogP4.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.42
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

methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013749

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid?
The IUPAC name of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid (CID 90132724) is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid.
What is the SMILES notation for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid?
The canonical SMILES for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid is C[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid?
The InChIKey is CKZUKJLVUDLVMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15(21(24)25)8-6-7-13-23-22(26)27-14-20-18-11-4-2-9-16(18)17-10-3-5-12-19(17)20/h2-5,9-12,15,20H,6-8,13-14H2,1H3,(H,23,26)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid?
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid is sourced from PubChem (CID 90132724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).