methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate

C14H19BrN2O4 — CID 120987190

IUPACmethyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
SMILESCOCC(N)C(=O)NC(CC(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O4/c1-20-8-11(16)14(19)17-12(7-13(18)21-2)9-4-3-5-10(15)6-9/h3-6,11-12H,7-8,16H2,1-2H3,(H,17,19)
InChIKeyJXLVCNJSEIWHGK-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.14
Rot. Bonds7

About methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate

methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate (PubChem CID 120987190) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
PubChem CID120987190
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Namemethyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
SMILESCOCC(N)C(=O)NC(CC(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O4/c1-20-8-11(16)14(19)17-12(7-13(18)21-2)9-4-3-5-10(15)6-9/h3-6,11-12H,7-8,16H2,1-2H3,(H,17,19)
InChIKeyJXLVCNJSEIWHGK-UHFFFAOYSA-N
XLogP1.14
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
2-amino-N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-3-methoxypropanamide
CID 120987982
methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
CID 119750810
2-amino-N-[1-(3-chlorophenyl)propyl]-3-methoxypropanamide
CID 81082683
2-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxypropanamide;hydrochloride
CID 120987025
2-amino-N-[1-(4-bromophenyl)propyl]-3-methoxypropanamide
CID 81083078
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate
CID 119750803
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methoxypropanamide
CID 81359920

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate?
The IUPAC name of methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate (CID 120987190) is methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate.
What is the SMILES notation for methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate?
The canonical SMILES for methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate is COCC(N)C(=O)NC(CC(=O)OC)c1cccc(Br)c1.
What is the InChIKey of methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate?
The InChIKey is JXLVCNJSEIWHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-20-8-11(16)14(19)17-12(7-13(18)21-2)9-4-3-5-10(15)6-9/h3-6,11-12H,7-8,16H2,1-2H3,(H,17,19).
What are the key properties of methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate?
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate has a molecular weight of 359.22 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate is sourced from PubChem (CID 120987190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).