methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate

C14H18ClNO5 — CID 103957889

IUPACmethyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)CCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H18ClNO5/c1-20-12-5-3-9(7-10(12)15)4-6-13(18)16-8-11(17)14(19)21-2/h3,5,7,11,17H,4,6,8H2,1-2H3,(H,16,18)
InChIKeyKUNLSIRVQALWFH-UHFFFAOYSA-N
MW315.75 g/mol
LogP0.93
Rot. Bonds7

About methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate

methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate (PubChem CID 103957889) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate
PubChem CID103957889
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Namemethyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)CCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H18ClNO5/c1-20-12-5-3-9(7-10(12)15)4-6-13(18)16-8-11(17)14(19)21-2/h3,5,7,11,17H,4,6,8H2,1-2H3,(H,16,18)
InChIKeyKUNLSIRVQALWFH-UHFFFAOYSA-N
XLogP0.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103723354
3-(3-chloro-4-methoxyphenyl)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66109278
methyl 3-[3-(4-ethylphenyl)propanoylamino]-2-hydroxypropanoate
CID 103879309
3-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-hydroxypropanamide
CID 106166158
3-(3-chloro-4-methoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]propanamide
CID 55566725
3-(3-chloro-4-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55512219
4-(3-chloro-4-methoxyphenyl)butanehydrazide
CID 116843564
methyl 2-hydroxy-3-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]propanoate
CID 103879287
N-(2-amino-2-oxo-1-phenylethyl)-3-(3-chloro-4-methoxyphenyl)propanamide
CID 56810885
3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252525
2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid
CID 120703142
N-[2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]ethyl]-2-fluorobenzamide
CID 55974953

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate (CID 103957889) is methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)CCc1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate?
The InChIKey is KUNLSIRVQALWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-20-12-5-3-9(7-10(12)15)4-6-13(18)16-8-11(17)14(19)21-2/h3,5,7,11,17H,4,6,8H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate?
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate has a molecular weight of 315.75 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxypropanoate is sourced from PubChem (CID 103957889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).