methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate

C13H17ClN2O3 — CID 69196550

IUPACmethyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate
SMILESCOC(=O)C(Cc1cc(C)c(N)c(Cl)c1)NC(C)=O
InChIInChI=1S/C13H17ClN2O3/c1-7-4-9(5-10(14)12(7)15)6-11(13(18)19-3)16-8(2)17/h4-5,11H,6,15H2,1-3H3,(H,16,17)
InChIKeyMWKDIGIMHKTYFQ-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.45
Rot. Bonds4

About methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate

methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate (PubChem CID 69196550) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate
PubChem CID69196550
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate
SMILESCOC(=O)C(Cc1cc(C)c(N)c(Cl)c1)NC(C)=O
InChIInChI=1S/C13H17ClN2O3/c1-7-4-9(5-10(14)12(7)15)6-11(13(18)19-3)16-8(2)17/h4-5,11H,6,15H2,1-3H3,(H,16,17)
InChIKeyMWKDIGIMHKTYFQ-UHFFFAOYSA-N
XLogP1.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate
CID 171238397
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
CID 69314172
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate (CID 69196550) is methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate is COC(=O)C(Cc1cc(C)c(N)c(Cl)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate?
The InChIKey is MWKDIGIMHKTYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-7-4-9(5-10(14)12(7)15)6-11(13(18)19-3)16-8(2)17/h4-5,11H,6,15H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate?
methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate has a molecular weight of 284.74 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate is sourced from PubChem (CID 69196550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).