2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C16H21ClFNO4 — CID 118142876

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(CC(Cc1ccc(Cl)c(F)c1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(22)19(4)9-11(14(20)21)7-10-5-6-12(17)13(18)8-10/h5-6,8,11H,7,9H2,1-4H3,(H,20,21)
InChIKeyBWKSLNHXZFEBSY-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.59
Rot. Bonds5

About 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 118142876) has the molecular formula C16H21ClFNO4 and a molecular weight of 345.80 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID118142876
Molecular FormulaC16H21ClFNO4
Molecular Weight345.80 g/mol
Exact Mass345.11
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(CC(Cc1ccc(Cl)c(F)c1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(22)19(4)9-11(14(20)21)7-10-5-6-12(17)13(18)8-10/h5-6,8,11H,7,9H2,1-4H3,(H,20,21)
InChIKeyBWKSLNHXZFEBSY-UHFFFAOYSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Boc-(S)-3-Amino-4-(4-chloro-phenyl)-butyric acid
CID 2761571
1-(tert-Butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762112
4-(tert-Butoxycarbonylamino)-3-(4-chlorophenyl)butanoic acid
CID 13100840
1-((Tert-butoxy)carbonyl)-3-(4-chlorophenyl)piperidine-4-carboxylic acid
CID 22228422
3-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)propanoic acid
CID 44607837
Methyl 4-chloro-alpha-((((1,1-dimethylethoxy)carbonyl)amino)methyl)benzenepropanoate
CID 44890986
(2S, 3S)-3-(Boc-amino)-2-methyl-3-(4-chlorophenyl)propionic acid
CID 71310370
1-[(Tert-butoxy)carbonyl]-3-[(2-chlorophenyl)methyl]azetidine-3-carboxylic acid
CID 178200096
1-[(Tert-butoxy)carbonyl]-3-[(4-chlorophenyl)methyl]azetidine-3-carboxylic acid
CID 178200099
(2S)-3-[tert-butoxycarbonyl(isopropyl)amino]-2-(4-chlorophenyl)propanoic acid
CID 59564929
sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 118077932
3-[3-(4-Chlorophenyl)propanoyl-ethylamino]propanoic acid
CID 75428906

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 118142876) is 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(CC(Cc1ccc(Cl)c(F)c1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is BWKSLNHXZFEBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(22)19(4)9-11(14(20)21)7-10-5-6-12(17)13(18)8-10/h5-6,8,11H,7,9H2,1-4H3,(H,20,21).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 345.80 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 118142876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).