(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid

C25H24FNO4 — CID 175836916

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC1(F)C=CC=CC1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H24FNO4/c1-25(26)13-7-6-8-16(25)14-22(23(28)29)27-24(30)31-15-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-13,16,21-22H,14-15H2,1H3,(H,27,30)(H,28,29)/t16?,22-,25?/m0/s1
InChIKeyBFEPVNHRQRKXSC-DWLSMQEQSA-N
MW421.47 g/mol
LogP4.84
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 175836916) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID175836916
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC1(F)C=CC=CC1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H24FNO4/c1-25(26)13-7-6-8-16(25)14-22(23(28)29)27-24(30)31-15-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-13,16,21-22H,14-15H2,1H3,(H,27,30)(H,28,29)/t16?,22-,25?/m0/s1
InChIKeyBFEPVNHRQRKXSC-DWLSMQEQSA-N
XLogP4.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 146013652
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
3-(5,5-dimethyloxolan-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104889540
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid
CID 123134010
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid (CID 175836916) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid is CC1(F)C=CC=CC1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is BFEPVNHRQRKXSC-DWLSMQEQSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-25(26)13-7-6-8-16(25)14-22(23(28)29)27-24(30)31-15-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-13,16,21-22H,14-15H2,1H3,(H,27,30)(H,28,29)/t16?,22-,25?/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 421.47 g/mol, XLogP of 4.84, 6 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-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 175836916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).