methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate

C12H13BrClNO5 — CID 9277756

IUPACmethyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO5/c1-19-12(18)9(5-16)15-11(17)6-20-10-3-2-7(14)4-8(10)13/h2-4,9,16H,5-6H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyPAZORNPAXYRVMV-VIFPVBQESA-N
MW366.60 g/mol
LogP1.13
Rot. Bonds6

About methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate (PubChem CID 9277756) has the molecular formula C12H13BrClNO5 and a molecular weight of 366.60 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
PubChem CID9277756
Molecular FormulaC12H13BrClNO5
Molecular Weight366.60 g/mol
Exact Mass364.97
IUPAC Namemethyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO5/c1-19-12(18)9(5-16)15-11(17)6-20-10-3-2-7(14)4-8(10)13/h2-4,9,16H,5-6H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyPAZORNPAXYRVMV-VIFPVBQESA-N
XLogP1.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate
CID 43407191
methyl (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
CID 9277942
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 595733
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682
2-(2-bromo-4-chlorophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 4217698
2-(2-bromo-4-chlorophenoxy)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 92679394
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]oxyacetic acid
CID 60668138
2-(2,4-dichlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086752
methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate
CID 17401669

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate (CID 9277756) is methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate?
The InChIKey is PAZORNPAXYRVMV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrClNO5/c1-19-12(18)9(5-16)15-11(17)6-20-10-3-2-7(14)4-8(10)13/h2-4,9,16H,5-6H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate has a molecular weight of 366.60 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9277756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).