methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate

C15H22N2O3 — CID 80701573

IUPACmethyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CCc1cccc(N)c1)C(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)17(10-15(19)20-3)14(18)8-7-12-5-4-6-13(16)9-12/h4-6,9,11H,7-8,10,16H2,1-3H3
InChIKeyMFHQAPDYYANTDJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.61
Rot. Bonds6

About methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate

methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate (PubChem CID 80701573) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate
PubChem CID80701573
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CCc1cccc(N)c1)C(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)17(10-15(19)20-3)14(18)8-7-12-5-4-6-13(16)9-12/h4-6,9,11H,7-8,10,16H2,1-3H3
InChIKeyMFHQAPDYYANTDJ-UHFFFAOYSA-N
XLogP1.61
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-N-ethyl-N-propan-2-ylpropanamide
CID 43309224
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
3-(3-aminophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)propanamide
CID 55009959
ethyl 2-[[2-(3-aminophenyl)acetyl]-propan-2-ylamino]acetate
CID 62498045
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
methyl 2-[3-aminopropanoyl(propan-2-yl)amino]acetate
CID 60946562
3-(3-aminophenyl)-N-(1-hydroxypropan-2-yl)-N-methylpropanamide
CID 104550949
3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
CID 115341393
3-(3-aminophenyl)-N-methyl-N-(2-methylbutyl)propanamide
CID 43308993
2-(3-aminophenyl)-N-(2-methoxyethyl)-N-propan-2-ylacetamide
CID 82947951
methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
CID 61107386
N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)-N-propan-2-ylpropanamide
CID 54980107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate (CID 80701573) is methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate is COC(=O)CN(C(=O)CCc1cccc(N)c1)C(C)C.
What is the InChIKey of methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate?
The InChIKey is MFHQAPDYYANTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)17(10-15(19)20-3)14(18)8-7-12-5-4-6-13(16)9-12/h4-6,9,11H,7-8,10,16H2,1-3H3.
What are the key properties of methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate?
methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate has a molecular weight of 278.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate is sourced from PubChem (CID 80701573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).