3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid

C13H16Cl2N2O3 — CID 122010888

IUPAC3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid
SMILESC[C@H](NC(=O)N(C)CCC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-8(10-7-9(14)3-4-11(10)15)16-13(20)17(2)6-5-12(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19)/t8-/m0/s1
InChIKeyLHXJOCAXZNYUOE-QMMMGPOBSA-N
MW319.19 g/mol
LogP3.17
Rot. Bonds5

About 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid

3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122010888) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid
PubChem CID122010888
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid
SMILESC[C@H](NC(=O)N(C)CCC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-8(10-7-9(14)3-4-11(10)15)16-13(20)17(2)6-5-12(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19)/t8-/m0/s1
InChIKeyLHXJOCAXZNYUOE-QMMMGPOBSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid (CID 122010888) is 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid is C[C@H](NC(=O)N(C)CCC(=O)O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is LHXJOCAXZNYUOE-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-8(10-7-9(14)3-4-11(10)15)16-13(20)17(2)6-5-12(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19)/t8-/m0/s1.
What are the key properties of 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid?
3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 319.19 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122010888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).