methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride

C14H20BrClN2O3 — CID 119750804

IUPACmethyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)CC(C)N)c1cccc(Br)c1.Cl
InChIInChI=1S/C14H19BrN2O3.ClH/c1-9(16)6-13(18)17-12(8-14(19)20-2)10-4-3-5-11(15)7-10;/h3-5,7,9,12H,6,8,16H2,1-2H3,(H,17,18);1H
InChIKeyPXZOGEVAZRYSIU-UHFFFAOYSA-N
MW379.68 g/mol
LogP2.33
Rot. Bonds6

About methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride

methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride (PubChem CID 119750804) has the molecular formula C14H20BrClN2O3 and a molecular weight of 379.68 g/mol. Its IUPAC name is methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
PubChem CID119750804
Molecular FormulaC14H20BrClN2O3
Molecular Weight379.68 g/mol
Exact Mass378.03
IUPAC Namemethyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)CC(C)N)c1cccc(Br)c1.Cl
InChIInChI=1S/C14H19BrN2O3.ClH/c1-9(16)6-13(18)17-12(8-14(19)20-2)10-4-3-5-11(15)7-10;/h3-5,7,9,12H,6,8,16H2,1-2H3,(H,17,18);1H
InChIKeyPXZOGEVAZRYSIU-UHFFFAOYSA-N
XLogP2.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
CID 120987190
methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
CID 119750810
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate
CID 159193072
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-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate
CID 60568736
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride (CID 119750804) is methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride is COC(=O)CC(NC(=O)CC(C)N)c1cccc(Br)c1.Cl.
What is the InChIKey of methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride?
The InChIKey is PXZOGEVAZRYSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3.ClH/c1-9(16)6-13(18)17-12(8-14(19)20-2)10-4-3-5-11(15)7-10;/h3-5,7,9,12H,6,8,16H2,1-2H3,(H,17,18);1H.
What are the key properties of methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride?
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride has a molecular weight of 379.68 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride is sourced from PubChem (CID 119750804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).