(2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid

C27H35NO5 — CID 138473516

IUPAC(2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid
SMILESCCCCCC[C@@H](OCCNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)C(=O)O
InChIInChI=1S/C27H35NO5/c1-3-4-5-6-15-25(19(2)26(29)30)32-17-16-28-27(31)33-18-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,19,24-25H,3-6,15-18H2,1-2H3,(H,28,31)(H,29,30)/t19-,25-/m1/s1
InChIKeyMNDUOQRNXUGTGU-KBMIEXCESA-N
MW453.58 g/mol
LogP5.60
Rot. Bonds13

About (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid

(2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid (PubChem CID 138473516) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid
PubChem CID138473516
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name(2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid
SMILESCCCCCC[C@@H](OCCNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)C(=O)O
InChIInChI=1S/C27H35NO5/c1-3-4-5-6-15-25(19(2)26(29)30)32-17-16-28-27(31)33-18-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,19,24-25H,3-6,15-18H2,1-2H3,(H,28,31)(H,29,30)/t19-,25-/m1/s1
InChIKeyMNDUOQRNXUGTGU-KBMIEXCESA-N
XLogP5.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
CID 169217785
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 172553228
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
9H-fluoren-9-ylmethyl N-(1-aminohexyl)carbamate
CID 66869994

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid?
The IUPAC name of (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid (CID 138473516) is (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid.
What is the SMILES notation for (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid?
The canonical SMILES for (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid is CCCCCC[C@@H](OCCNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid?
The InChIKey is MNDUOQRNXUGTGU-KBMIEXCESA-N. The full InChI is InChI=1S/C27H35NO5/c1-3-4-5-6-15-25(19(2)26(29)30)32-17-16-28-27(31)33-18-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,19,24-25H,3-6,15-18H2,1-2H3,(H,28,31)(H,29,30)/t19-,25-/m1/s1.
What are the key properties of (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid?
(2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid has a molecular weight of 453.58 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid is sourced from PubChem (CID 138473516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).