(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid

C20H21NO4 — CID 688217

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyUGNIYGNGCNXHTR-SFHVURJKSA-N
MW339.39 g/mol
LogP3.63
Rot. Bonds5

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 688217) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
PubChem CID688217
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyUGNIYGNGCNXHTR-SFHVURJKSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid (CID 688217) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is UGNIYGNGCNXHTR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.63, 5 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)-3-methylbutanoic acid is sourced from PubChem (CID 688217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).