cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate

C18H25NO6 — CID 67395031

IUPACcyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCOc1cc(C(C(N)=O)C(=O)OCC2CC2)cc(OC)c1OC(C)C
InChIInChI=1S/C18H25NO6/c1-10(2)25-16-13(22-3)7-12(8-14(16)23-4)15(17(19)20)18(21)24-9-11-5-6-11/h7-8,10-11,15H,5-6,9H2,1-4H3,(H2,19,20)
InChIKeyNGJHKZBTBADFTQ-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.01
Rot. Bonds9

About cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate

cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate (PubChem CID 67395031) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate
PubChem CID67395031
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Namecyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCOc1cc(C(C(N)=O)C(=O)OCC2CC2)cc(OC)c1OC(C)C
InChIInChI=1S/C18H25NO6/c1-10(2)25-16-13(22-3)7-12(8-14(16)23-4)15(17(19)20)18(21)24-9-11-5-6-11/h7-8,10-11,15H,5-6,9H2,1-4H3,(H2,19,20)
InChIKeyNGJHKZBTBADFTQ-UHFFFAOYSA-N
XLogP2.01
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate
CID 67394808
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
(1R)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 171199612
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
(1S)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine;hydrochloride
CID 171219140
2-[4-(2-aminopropyl)-2,6-dimethoxyphenoxy]butanamide
CID 62901223
2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone
CID 117427475
3-(cyclopropylmethoxy)-3-oxo-2-phenylpropanoic acid
CID 129239144
cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate
CID 67394250
2-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]propanoic acid
CID 117458340
cyclopropylmethyl 2-amino-3-methylpentanoate
CID 61150459
CID 70998948
CID 70998948

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The IUPAC name of cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate (CID 67395031) is cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate.
What is the SMILES notation for cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The canonical SMILES for cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate is COc1cc(C(C(N)=O)C(=O)OCC2CC2)cc(OC)c1OC(C)C.
What is the InChIKey of cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The InChIKey is NGJHKZBTBADFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-10(2)25-16-13(22-3)7-12(8-14(16)23-4)15(17(19)20)18(21)24-9-11-5-6-11/h7-8,10-11,15H,5-6,9H2,1-4H3,(H2,19,20).
What are the key properties of cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate?
cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate has a molecular weight of 351.40 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 67395031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).