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

C14H18ClNO4 — CID 3745697

IUPAC3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyJBKHFGREKMCWAU-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.38
Rot. Bonds4

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

3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 3745697) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID3745697
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyJBKHFGREKMCWAU-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11338509
S2 (IR5885-acid)
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3-(Carbamoylamino)-3-(4-chlorophenyl)propanoic acid
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N-Boc-4-chloro-D-phenylalanine
CID 7018791
Methyl 3-amino-3-(2-chlorophenyl)propanoate
CID 16226947
3-Amino-3-(2-chlorophenyl)propanoic acid
CID 239929
Ethyl 3-(2-chlorophenyl)-3-[(phenylacetyl)amino]propanoate
CID 4028833
(betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)benzenepentanoic acid
CID 7021558
2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid
CID 2756781
3-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
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(S)-3-(Boc-amino)-4-phenylbutyric acid
CID 2761538

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 3745697) is 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JBKHFGREKMCWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 299.75 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 3745697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).