tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate

C29H47FN2O6 — CID 122494741

IUPACtert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate
SMILESCO[C@@H](CC[C@H](C)C(C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C29H47FN2O6/c1-18(20(3)31-27(35)38-29(7,8)9)15-16-24(36-10)19(2)25(33)32-23(26(34)37-28(4,5)6)17-21-13-11-12-14-22(21)30/h11-14,18-20,23-24H,15-17H2,1-10H3,(H,31,35)(H,32,33)/t18-,19+,20?,23-,24-/m0/s1
InChIKeyOPMGWHQYXHTNPQ-SHFFCRAUSA-N
MW538.70 g/mol
LogP5.18
Rot. Bonds12

About tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate

tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate (PubChem CID 122494741) has the molecular formula C29H47FN2O6 and a molecular weight of 538.70 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate
PubChem CID122494741
Molecular FormulaC29H47FN2O6
Molecular Weight538.70 g/mol
Exact Mass538.34
IUPAC Nametert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate
SMILESCO[C@@H](CC[C@H](C)C(C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C29H47FN2O6/c1-18(20(3)31-27(35)38-29(7,8)9)15-16-24(36-10)19(2)25(33)32-23(26(34)37-28(4,5)6)17-21-13-11-12-14-22(21)30/h11-14,18-20,23-24H,15-17H2,1-10H3,(H,31,35)(H,32,33)/t18-,19+,20?,23-,24-/m0/s1
InChIKeyOPMGWHQYXHTNPQ-SHFFCRAUSA-N
XLogP5.18
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]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

(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
tert-butyl 3-(2-fluorophenyl)-2-formamidopropanoate
CID 142321737
methyl 3-(3-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599503
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl N-[1-(2-fluorophenyl)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate
CID 77156771
tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate
CID 135146197
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599478
tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate
CID 72575955
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate (CID 122494741) is tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate is CO[C@@H](CC[C@H](C)C(C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate?
The InChIKey is OPMGWHQYXHTNPQ-SHFFCRAUSA-N. The full InChI is InChI=1S/C29H47FN2O6/c1-18(20(3)31-27(35)38-29(7,8)9)15-16-24(36-10)19(2)25(33)32-23(26(34)37-28(4,5)6)17-21-13-11-12-14-22(21)30/h11-14,18-20,23-24H,15-17H2,1-10H3,(H,31,35)(H,32,33)/t18-,19+,20?,23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate?
tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate has a molecular weight of 538.70 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2-fluorophenyl)-2-[[(2R,3S,6S)-3-methoxy-2,6-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]propanoate is sourced from PubChem (CID 122494741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).