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

C14H18ClNO4 — CID 44607837

IUPAC2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-8-11(12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyRIGRQUWZTOVESX-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.03
Rot. Bonds4

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

2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 44607837) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID44607837
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-8-11(12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyRIGRQUWZTOVESX-UHFFFAOYSA-N
XLogP3.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Arbaclofen Placarbil
CID 11281011
N-Boc-4-chloro-D-phenylalanine
CID 7018791
(RR/SS)-methyl 2-(4-chlorophenyl)-2-(piperidin-2-yl)acetate
CID 11630375
(R)-methyl 2-(4-chlorophenyl)-2-((R)-piperidin-2-yl)acetate
CID 44296168
methyl (2S)-2-(4-chlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45259414
methyl (2R)-2-(4-chlorophenyl)-2-[(2R)-piperidin-2-yl]acetate;hydrochloride
CID 49796199
methyl (2R)-2-(4-chlorophenyl)-2-[(2S)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796205
methyl (2R)-2-(4-chlorophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796215
3-(((Tert-butoxy)carbonyl)amino)-2-phenylpropanoic acid
CID 2755992
2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid
CID 2756781
(R)-2-Benzyl-3-((tert-butoxycarbonyl)amino)propanoic acid
CID 7176387
alpha-((((1,1-Dimethylethoxy)carbonyl)amino)methyl)benzenepropanoic acid
CID 22614206

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 44607837) is 2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RIGRQUWZTOVESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-8-11(12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 299.75 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 44607837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).