2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C21H24BrNO4 — CID 18227253

IUPAC2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCCOc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H24BrNO4/c1-14(2)19(23-20(24)18-7-5-4-6-15(18)3)21(25)27-13-12-26-17-10-8-16(22)9-11-17/h4-11,14,19H,12-13H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyGQQMBAHPBYWZRX-IBGZPJMESA-N
MW434.33 g/mol
LogP4.13
Rot. Bonds8

About 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 18227253) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID18227253
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCCOc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H24BrNO4/c1-14(2)19(23-20(24)18-7-5-4-6-15(18)3)21(25)27-13-12-26-17-10-8-16(22)9-11-17/h4-11,14,19H,12-13H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyGQQMBAHPBYWZRX-IBGZPJMESA-N
XLogP4.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(2-methoxyethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55658200
2-(2-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 40751141
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 40704678
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
2-(4-bromophenoxy)ethyl N-(2-methylphenyl)carbamate
CID 71384219
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
N-[1-[bis(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51163016
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 42903365
2-(4-chlorophenoxy)ethyl (2R)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2575810

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 18227253) is 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1C(=O)N[C@H](C(=O)OCCOc1ccc(Br)cc1)C(C)C.
What is the InChIKey of 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is GQQMBAHPBYWZRX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-14(2)19(23-20(24)18-7-5-4-6-15(18)3)21(25)27-13-12-26-17-10-8-16(22)9-11-17/h4-11,14,19H,12-13H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 434.33 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 18227253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).