2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid

C13H17ClN2O3 — CID 79202960

IUPAC2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
SMILESCNCC(C)C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-9(7-15-2)13(19)16(8-12(17)18)11-5-3-4-10(14)6-11/h3-6,9,15H,7-8H2,1-2H3,(H,17,18)
InChIKeyWJKFEUDLNXYHQX-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.61
Rot. Bonds6

About 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid

2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid (PubChem CID 79202960) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
PubChem CID79202960
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
SMILESCNCC(C)C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-9(7-15-2)13(19)16(8-12(17)18)11-5-3-4-10(14)6-11/h3-6,9,15H,7-8H2,1-2H3,(H,17,18)
InChIKeyWJKFEUDLNXYHQX-UHFFFAOYSA-N
XLogP1.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202529
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
CID 61465880
2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159946
2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
CID 61465565
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide
CID 79196237
2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
CID 63832859
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide;hydrochloride
CID 119670324

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid (CID 79202960) is 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid is CNCC(C)C(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid?
The InChIKey is WJKFEUDLNXYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9(7-15-2)13(19)16(8-12(17)18)11-5-3-4-10(14)6-11/h3-6,9,15H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid?
2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid has a molecular weight of 284.74 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid is sourced from PubChem (CID 79202960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).