tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate

C20H27ClFNO6 — CID 140875582

IUPACtert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate
SMILESCC(C)(C)OC(=O)N[C@@](COCC=O)(C(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H27ClFNO6/c1-18(2,3)28-16(25)20(12-27-10-9-24,23-17(26)29-19(4,5)6)13-7-8-14(21)15(22)11-13/h7-9,11H,10,12H2,1-6H3,(H,23,26)/t20-/m1/s1
InChIKeyLNHRPRKMXOQYCP-HXUWFJFHSA-N
MW431.89 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate

tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate (PubChem CID 140875582) has the molecular formula C20H27ClFNO6 and a molecular weight of 431.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate
PubChem CID140875582
Molecular FormulaC20H27ClFNO6
Molecular Weight431.89 g/mol
Exact Mass431.15
IUPAC Nametert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate
SMILESCC(C)(C)OC(=O)N[C@@](COCC=O)(C(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H27ClFNO6/c1-18(2,3)28-16(25)20(12-27-10-9-24,23-17(26)29-19(4,5)6)13-7-8-14(21)15(22)11-13/h7-9,11H,10,12H2,1-6H3,(H,23,26)/t20-/m1/s1
InChIKeyLNHRPRKMXOQYCP-HXUWFJFHSA-N
XLogP3.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-2-(4-chlorophenyl)propanoic acid
CID 64146070
(S)-2-((tert-butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid
CID 167311450
2-(3-Chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 64146664
[2-(3-Chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 165141664
methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate
CID 134947201
methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154721802
ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154721805
2-(2-Chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 64334392
2-(4-Chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
CID 120977687
tert-butyl N-[2-(4-chloro-3-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 165689668
tert-butyl N-[2-(4-chloro-2-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 165777726
Diethyl 2-[(4-chlorobenzoyl)amino]-2-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyhexyl]propanedioate
CID 21866683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate?
The IUPAC name of tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate (CID 140875582) is tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate is CC(C)(C)OC(=O)N[C@@](COCC=O)(C(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate?
The InChIKey is LNHRPRKMXOQYCP-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H27ClFNO6/c1-18(2,3)28-16(25)20(12-27-10-9-24,23-17(26)29-19(4,5)6)13-7-8-14(21)15(22)11-13/h7-9,11H,10,12H2,1-6H3,(H,23,26)/t20-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate?
tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate has a molecular weight of 431.89 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate is sourced from PubChem (CID 140875582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).