(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane

C10H14BrNO2S — CID 160604055

IUPAC(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
SMILESCN[C@@H](Cc1ccc(Br)cc1)C(=O)O.S
InChIInChI=1S/C10H12BrNO2.H2S/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H2/t9-;/m0./s1
InChIKeyREQLDSRPBXSBKC-FVGYRXGTSA-N
MW292.20 g/mol
LogP1.78
Rot. Bonds4

About (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane

(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane (PubChem CID 160604055) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
PubChem CID160604055
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
SMILESCN[C@@H](Cc1ccc(Br)cc1)C(=O)O.S
InChIInChI=1S/C10H12BrNO2.H2S/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H2/t9-;/m0./s1
InChIKeyREQLDSRPBXSBKC-FVGYRXGTSA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid
CID 87405104
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane (CID 160604055) is (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane is CN[C@@H](Cc1ccc(Br)cc1)C(=O)O.S.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane?
The InChIKey is REQLDSRPBXSBKC-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12BrNO2.H2S/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H2/t9-;/m0./s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane?
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane has a molecular weight of 292.20 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane is sourced from PubChem (CID 160604055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).