tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate

C24H29FN2O5 — CID 86588819

IUPACtert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C)Cc1cc(C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C24H29FN2O5/c1-16(26-23(30)31-15-17-9-7-6-8-10-17)21(28)27(5)14-19-13-18(11-12-20(19)25)22(29)32-24(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,26,30)/t16-/m1/s1
InChIKeyJBTDLJMKUKVTSN-MRXNPFEDSA-N
MW444.50 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate

tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate (PubChem CID 86588819) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate
PubChem CID86588819
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Nametert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C)Cc1cc(C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C24H29FN2O5/c1-16(26-23(30)31-15-17-9-7-6-8-10-17)21(28)27(5)14-19-13-18(11-12-20(19)25)22(29)32-24(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,26,30)/t16-/m1/s1
InChIKeyJBTDLJMKUKVTSN-MRXNPFEDSA-N
XLogP4.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate 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

tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate
CID 54206805
tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate
CID 86588818
benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate
CID 8965653
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl 2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]acetate
CID 11283523
(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid
CID 135173034
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
pyridin-4-ylmethyl N-[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
CID 44543958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate?
The IUPAC name of tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate (CID 86588819) is tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate is C[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C)Cc1cc(C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate?
The InChIKey is JBTDLJMKUKVTSN-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-16(26-23(30)31-15-17-9-7-6-8-10-17)21(28)27(5)14-19-13-18(11-12-20(19)25)22(29)32-24(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,26,30)/t16-/m1/s1.
What are the key properties of tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate?
tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate has a molecular weight of 444.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate is sourced from PubChem (CID 86588819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).