3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid

C10H11ClN2O3 — CID 3557193

IUPAC3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid
SMILESNC(=O)NC(CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C10H11ClN2O3/c11-7-4-2-1-3-6(7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)
InChIKeySSFXPTPGKHWHHQ-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.52
Rot. Bonds4

About 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid

3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid (PubChem CID 3557193) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid
PubChem CID3557193
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid
SMILESNC(=O)NC(CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C10H11ClN2O3/c11-7-4-2-1-3-6(7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)
InChIKeySSFXPTPGKHWHHQ-UHFFFAOYSA-N
XLogP1.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid?
The IUPAC name of 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid (CID 3557193) is 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid?
The canonical SMILES for 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid is NC(=O)NC(CC(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid?
The InChIKey is SSFXPTPGKHWHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-7-4-2-1-3-6(7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16).
What are the key properties of 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid?
3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid has a molecular weight of 242.66 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid is sourced from PubChem (CID 3557193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).