3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17ClFNO4 — CID 67983844

IUPAC3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17ClFNO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-10(16)9(15)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyWDIIAFRANWBIRL-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.00
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67983844) has the molecular formula C14H17ClFNO4 and a molecular weight of 317.74 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID67983844
Molecular FormulaC14H17ClFNO4
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17ClFNO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-10(16)9(15)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyWDIIAFRANWBIRL-UHFFFAOYSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
N-Boc-4-chloro-D-phenylalanine
CID 7018791
N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylalanine
CID 7020910
Boc-D-phenylalanine
CID 637610
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-(4-fluorophenyl)acetic acid
CID 2734497
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid
CID 2734501
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-iodophenyl)propanoic acid
CID 2755956
2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid
CID 2756781
N-Boc-4-Methyl-L-phenylalanine
CID 2761472
3,5-Difluoro-L-phenylalanine, N-BOC protected
CID 2779009
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-phenylbutanoic acid
CID 7018726

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67983844) is 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WDIIAFRANWBIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-10(16)9(15)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 317.74 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67983844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).