3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid

C12H15ClN2O5 — CID 122095209

IUPAC3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cc(NC(=O)NCCC(=O)O)cc(OC)c1Cl
InChIInChI=1S/C12H15ClN2O5/c1-19-8-5-7(6-9(20-2)11(8)13)15-12(18)14-4-3-10(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQMQMCIVPUXUBEX-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.95
Rot. Bonds6

About 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid

3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid (PubChem CID 122095209) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
PubChem CID122095209
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cc(NC(=O)NCCC(=O)O)cc(OC)c1Cl
InChIInChI=1S/C12H15ClN2O5/c1-19-8-5-7(6-9(20-2)11(8)13)15-12(18)14-4-3-10(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQMQMCIVPUXUBEX-UHFFFAOYSA-N
XLogP1.95
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dichlorophenyl)carbamoylamino]propanoic acid
CID 28511134
4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
CID 122078626
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 108867767
3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122079674
6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861239
3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
3-[(3-iodo-5-methylphenyl)carbamoylamino]propanoic acid
CID 122093342
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
CID 122088279

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid (CID 122095209) is 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid is COc1cc(NC(=O)NCCC(=O)O)cc(OC)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is QMQMCIVPUXUBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-19-8-5-7(6-9(20-2)11(8)13)15-12(18)14-4-3-10(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid?
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 302.71 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122095209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).