4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid

C13H16BrNO3S — CID 120537124

IUPAC4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CSc1cccc(Br)c1)CC(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-9(5-13(17)18)7-15-12(16)8-19-11-4-2-3-10(14)6-11/h2-4,6,9H,5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyUHQLKYCDJPEJAS-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.77
Rot. Bonds7

About 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid

4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid (PubChem CID 120537124) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
PubChem CID120537124
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CSc1cccc(Br)c1)CC(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-9(5-13(17)18)7-15-12(16)8-19-11-4-2-3-10(14)6-11/h2-4,6,9H,5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyUHQLKYCDJPEJAS-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 78924791
5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 82010497
N-[2-methyl-3-(methylamino)propyl]-2-phenylsulfanylacetamide
CID 81479553
N-(4-hydroxy-2-methylbutyl)-2-phenylsulfanylacetamide
CID 66107710
N-[(2S)-2-hydroxypropyl]-2-phenylsulfanylacetamide
CID 83029625
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 81064088
N-(2-aminopropyl)-2-phenylsulfanylacetamide
CID 63731692
4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid
CID 115220088
2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 84593064
3-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43240764
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid (CID 120537124) is 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid is CC(CNC(=O)CSc1cccc(Br)c1)CC(=O)O.
What is the InChIKey of 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The InChIKey is UHQLKYCDJPEJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9(5-13(17)18)7-15-12(16)8-19-11-4-2-3-10(14)6-11/h2-4,6,9H,5,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid has a molecular weight of 346.25 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 120537124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).