(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid

C12H14BrNO5 — CID 141168192

IUPAC(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NCc1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C12H14BrNO5/c13-8-1-3-10(15)7(5-8)6-14-9(12(18)19)2-4-11(16)17/h1,3,5,9,14-15H,2,4,6H2,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyPEAPUJNUZFAEPW-VIFPVBQESA-N
MW332.15 g/mol
LogP1.56
Rot. Bonds7

About (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid

(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid (PubChem CID 141168192) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid
PubChem CID141168192
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NCc1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C12H14BrNO5/c13-8-1-3-10(15)7(5-8)6-14-9(12(18)19)2-4-11(16)17/h1,3,5,9,14-15H,2,4,6H2,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyPEAPUJNUZFAEPW-VIFPVBQESA-N
XLogP1.56
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid (CID 141168192) is (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid is O=C(O)CC[C@H](NCc1cc(Br)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid?
The InChIKey is PEAPUJNUZFAEPW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrNO5/c13-8-1-3-10(15)7(5-8)6-14-9(12(18)19)2-4-11(16)17/h1,3,5,9,14-15H,2,4,6H2,(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid?
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid has a molecular weight of 332.15 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid is sourced from PubChem (CID 141168192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).