3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid

C13H17ClN2O4 — CID 122076804

IUPAC3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
SMILESCCCOc1ccc(Cl)cc1NC(=O)NCCC(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-2-7-20-11-4-3-9(14)8-10(11)16-13(19)15-6-5-12(17)18/h3-4,8H,2,5-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJNKVQGCFUUUFPJ-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.72
Rot. Bonds7

About 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid

3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid (PubChem CID 122076804) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
PubChem CID122076804
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
SMILESCCCOc1ccc(Cl)cc1NC(=O)NCCC(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-2-7-20-11-4-3-9(14)8-10(11)16-13(19)15-6-5-12(17)18/h3-4,8H,2,5-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJNKVQGCFUUUFPJ-UHFFFAOYSA-N
XLogP2.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
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CID 110896841
3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid
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4-amino-N-(5-chloro-2-propoxyphenyl)butanamide
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3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
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3-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]propanoic acid
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N-(5-chloro-2-propoxyphenyl)-2-methoxyacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid (CID 122076804) is 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid is CCCOc1ccc(Cl)cc1NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is JNKVQGCFUUUFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-2-7-20-11-4-3-9(14)8-10(11)16-13(19)15-6-5-12(17)18/h3-4,8H,2,5-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid?
3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122076804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).