deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate

C23H31Br2NO4 — CID 159193072

IUPACdeuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate
SMILESCOC(=O)C[C@H](C)c1cccc(Br)c1.COC(=O)C[C@H](N)c1cccc(Br)c1.[2H]CC
InChIInChI=1S/C11H13BrO2.C10H12BrNO2.C2H6/c1-8(6-11(13)14-2)9-4-3-5-10(12)7-9;1-14-10(13)6-9(12)7-3-2-4-8(11)5-7;1-2/h3-5,7-8H,6H2,1-2H3;2-5,9H,6,12H2,1H3;1-2H3/t8-;9-;/m00./s1/i;;1D
InChIKeyKOIHHFQJBZODOJ-LKWPQYSCSA-N
MW546.32 g/mol
LogP6.15
Rot. Bonds6

About deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate

deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate (PubChem CID 159193072) has the molecular formula C23H31Br2NO4 and a molecular weight of 546.32 g/mol. Its IUPAC name is deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate.

Molecular Properties

Compound Namedeuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate
PubChem CID159193072
Molecular FormulaC23H31Br2NO4
Molecular Weight546.32 g/mol
Exact Mass544.07
IUPAC Namedeuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate
SMILESCOC(=O)C[C@H](C)c1cccc(Br)c1.COC(=O)C[C@H](N)c1cccc(Br)c1.[2H]CC
InChIInChI=1S/C11H13BrO2.C10H12BrNO2.C2H6/c1-8(6-11(13)14-2)9-4-3-5-10(12)7-9;1-14-10(13)6-9(12)7-3-2-4-8(11)5-7;1-2/h3-5,7-8H,6H2,1-2H3;2-5,9H,6,12H2,1H3;1-2H3/t8-;9-;/m00./s1/i;;1D
InChIKeyKOIHHFQJBZODOJ-LKWPQYSCSA-N
XLogP6.15
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.32
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
sodium 3-amino-3-(3-bromophenyl)propanoate
CID 23674479
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355

Frequently Asked Questions

What is the IUPAC name of deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate?
The IUPAC name of deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate (CID 159193072) is deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate.
What is the SMILES notation for deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate?
The canonical SMILES for deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate is COC(=O)C[C@H](C)c1cccc(Br)c1.COC(=O)C[C@H](N)c1cccc(Br)c1.[2H]CC.
What is the InChIKey of deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate?
The InChIKey is KOIHHFQJBZODOJ-LKWPQYSCSA-N. The full InChI is InChI=1S/C11H13BrO2.C10H12BrNO2.C2H6/c1-8(6-11(13)14-2)9-4-3-5-10(12)7-9;1-14-10(13)6-9(12)7-3-2-4-8(11)5-7;1-2/h3-5,7-8H,6H2,1-2H3;2-5,9H,6,12H2,1H3;1-2H3/t8-;9-;/m00./s1/i;;1D.
What are the key properties of deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate?
deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate has a molecular weight of 546.32 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate is sourced from PubChem (CID 159193072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).