(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid

C11H11BrClNO5 — CID 107833666

IUPAC(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
SMILESO=C(COc1ccc(Br)cc1Cl)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H11BrClNO5/c12-6-1-2-9(7(13)3-6)19-5-10(16)14-4-8(15)11(17)18/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyQDVCKHJMFSDJFA-QMMMGPOBSA-N
MW352.57 g/mol
LogP1.04
Rot. Bonds6

About (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid (PubChem CID 107833666) has the molecular formula C11H11BrClNO5 and a molecular weight of 352.57 g/mol. Its IUPAC name is (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
PubChem CID107833666
Molecular FormulaC11H11BrClNO5
Molecular Weight352.57 g/mol
Exact Mass350.95
IUPAC Name(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
SMILESO=C(COc1ccc(Br)cc1Cl)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H11BrClNO5/c12-6-1-2-9(7(13)3-6)19-5-10(16)14-4-8(15)11(17)18/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyQDVCKHJMFSDJFA-QMMMGPOBSA-N
XLogP1.04
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 107833784
2-(4-bromo-2-chlorophenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914789
2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid
CID 65218369
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 81064088
2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7809627
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9289898
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
CID 4632414
2-(4-bromo-2-chlorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119434089
(2S)-3-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833572
2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241786
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 66168097

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid (CID 107833666) is (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid is O=C(COc1ccc(Br)cc1Cl)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid?
The InChIKey is QDVCKHJMFSDJFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrClNO5/c12-6-1-2-9(7(13)3-6)19-5-10(16)14-4-8(15)11(17)18/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid has a molecular weight of 352.57 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).