ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate

C21H25BrN2O4 — CID 70836473

IUPACethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(NC(=O)OCCc2ccc(Br)cc2C)c1
InChIInChI=1S/C21H25BrN2O4/c1-3-27-20(25)13-19(23)16-5-4-6-18(12-16)24-21(26)28-10-9-15-7-8-17(22)11-14(15)2/h4-8,11-12,19H,3,9-10,13,23H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyHLGUGHKCJPUTCE-IBGZPJMESA-N
MW449.35 g/mol
LogP4.50
Rot. Bonds8

About ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate

ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate (PubChem CID 70836473) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate
PubChem CID70836473
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Nameethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(NC(=O)OCCc2ccc(Br)cc2C)c1
InChIInChI=1S/C21H25BrN2O4/c1-3-27-20(25)13-19(23)16-5-4-6-18(12-16)24-21(26)28-10-9-15-7-8-17(22)11-14(15)2/h4-8,11-12,19H,3,9-10,13,23H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyHLGUGHKCJPUTCE-IBGZPJMESA-N
XLogP4.50
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
propyl N-(3-bromophenyl)carbamate
CID 19165876
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117450051
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate (CID 70836473) is ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate is CCOC(=O)C[C@H](N)c1cccc(NC(=O)OCCc2ccc(Br)cc2C)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate?
The InChIKey is HLGUGHKCJPUTCE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-3-27-20(25)13-19(23)16-5-4-6-18(12-16)24-21(26)28-10-9-15-7-8-17(22)11-14(15)2/h4-8,11-12,19H,3,9-10,13,23H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate?
ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate has a molecular weight of 449.35 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate is sourced from PubChem (CID 70836473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).