3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid

C14H19ClN2O4 — CID 122002849

IUPAC3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid
SMILESCOC(c1ccc(Cl)cc1)C(C)NC(=O)NCCC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(17-14(20)16-8-7-12(18)19)13(21-2)10-3-5-11(15)6-4-10/h3-6,9,13H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJHBYCMDGDPQHDM-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.19
Rot. Bonds7

About 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid

3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid (PubChem CID 122002849) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid
PubChem CID122002849
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid
SMILESCOC(c1ccc(Cl)cc1)C(C)NC(=O)NCCC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(17-14(20)16-8-7-12(18)19)13(21-2)10-3-5-11(15)6-4-10/h3-6,9,13H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJHBYCMDGDPQHDM-UHFFFAOYSA-N
XLogP2.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid
CID 122008717
1-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-3-(2-hydroxypentyl)urea
CID 111435276
3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
CID 122004324
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
3-(2-aminophenyl)-N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]propanamide
CID 120611024
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
3-amino-N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119794046
3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
2-amino-N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120668651
3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122009561
5-[2-(4-chlorophenyl)ethylcarbamoylamino]hexanoic acid
CID 82847209

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid (CID 122002849) is 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid is COC(c1ccc(Cl)cc1)C(C)NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is JHBYCMDGDPQHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-9(17-14(20)16-8-7-12(18)19)13(21-2)10-3-5-11(15)6-4-10/h3-6,9,13H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid?
3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122002849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).