3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid

C13H17ClN2O3 — CID 61415066

IUPAC3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N(C)Cc1ccccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-15(8-7-12(17)18)13(19)16(2)9-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyHHVWFCZPVWWGSG-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.30
Rot. Bonds5

About 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid

3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid (PubChem CID 61415066) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
PubChem CID61415066
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N(C)Cc1ccccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-15(8-7-12(17)18)13(19)16(2)9-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyHHVWFCZPVWWGSG-UHFFFAOYSA-N
XLogP2.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
CID 82329777
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326207
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79276787
N-[(2-chlorophenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 60686804
2-anilino-N-[(2-chlorophenyl)methyl]-N-methylacetamide
CID 60683247
3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid
CID 119912081
4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
CID 39369198
3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 82328005

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid (CID 61415066) is 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)N(C)Cc1ccccc1Cl.
What is the InChIKey of 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid?
The InChIKey is HHVWFCZPVWWGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-15(8-7-12(17)18)13(19)16(2)9-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid?
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid is sourced from PubChem (CID 61415066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).