(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid

C10H12BrNO2 — CID 11962264

IUPAC(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
SMILESNC[C@H](Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4,6,12H2,(H,13,14)/t8-/m0/s1
InChIKeyXHOJQDSCSICOOX-QMMMGPOBSA-N
MW258.11 g/mol
LogP1.65
Rot. Bonds4

About (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid

(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid (PubChem CID 11962264) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
PubChem CID11962264
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
SMILESNC[C@H](Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4,6,12H2,(H,13,14)/t8-/m0/s1
InChIKeyXHOJQDSCSICOOX-QMMMGPOBSA-N
XLogP1.65
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 79418071
2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422063
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
2-(aminomethyl)-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 86811592
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
CID 79422062
2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid
CID 79417987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid?
The IUPAC name of (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid (CID 11962264) is (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid is NC[C@H](Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid?
The InChIKey is XHOJQDSCSICOOX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4,6,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid?
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid has a molecular weight of 258.11 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid is sourced from PubChem (CID 11962264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).