2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid

C10H13BrN2O2 — CID 116957325

IUPAC2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid
SMILESCNC(c1ccc(Br)cc1)C(N)C(=O)O
InChIInChI=1S/C10H13BrN2O2/c1-13-9(8(12)10(14)15)6-2-4-7(11)5-3-6/h2-5,8-9,13H,12H2,1H3,(H,14,15)
InChIKeyKFTJNWBEWLEEGR-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.12
Rot. Bonds4

About 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid

2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid (PubChem CID 116957325) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid
PubChem CID116957325
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid
SMILESCNC(c1ccc(Br)cc1)C(N)C(=O)O
InChIInChI=1S/C10H13BrN2O2/c1-13-9(8(12)10(14)15)6-2-4-7(11)5-3-6/h2-5,8-9,13H,12H2,1H3,(H,14,15)
InChIKeyKFTJNWBEWLEEGR-UHFFFAOYSA-N
XLogP1.12
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid
CID 116957355
2,3-diamino-3-(4-bromophenyl)propanoic acid
CID 116942182
2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid
CID 116957768
2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116957401
2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid
CID 116957399
2-(4-bromophenyl)-2-sulfanylacetamide
CID 173431323
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
2-amino-2-(4-bromophenyl)acetamide;ethane
CID 163255777
2-(4-bromophenyl)-2-(methylamino)acetaldehyde
CID 116954131
(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359997
2-aminopropanoic acid;bromobenzene
CID 174728790
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid?
The IUPAC name of 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid (CID 116957325) is 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid is CNC(c1ccc(Br)cc1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid?
The InChIKey is KFTJNWBEWLEEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-13-9(8(12)10(14)15)6-2-4-7(11)5-3-6/h2-5,8-9,13H,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid?
2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid has a molecular weight of 273.13 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 116957325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).