methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate

C24H21FN2O4 — CID 118347527

IUPACmethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)nc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21FN2O4/c1-30-23(28)21(12-15-10-11-22(25)26-13-15)27-24(29)31-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21H,12,14H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyBVDRXAYLJPKMET-NRFANRHFSA-N
MW420.44 g/mol
LogP3.84
Rot. Bonds6

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate (PubChem CID 118347527) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
PubChem CID118347527
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)nc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21FN2O4/c1-30-23(28)21(12-15-10-11-22(25)26-13-15)27-24(29)31-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21H,12,14H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyBVDRXAYLJPKMET-NRFANRHFSA-N
XLogP3.84
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate 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

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 67243132
methyl (2S)-3-(2-ethenyl-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 118347432
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170882018
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 169024955
CID 70321691
CID 70321691
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate
CID 75488006
tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid
CID 91240089
methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 167416002
methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 59367354

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate (CID 118347527) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate is COC(=O)[C@H](Cc1ccc(F)nc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate?
The InChIKey is BVDRXAYLJPKMET-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-30-23(28)21(12-15-10-11-22(25)26-13-15)27-24(29)31-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21H,12,14H2,1H3,(H,27,29)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate?
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate has a molecular weight of 420.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate is sourced from PubChem (CID 118347527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).