5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

C14H18BrNO3S — CID 82010497

IUPAC5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3S/c1-10(2-7-14(18)19)8-16-13(17)9-20-12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyICWKGAOGOTZNNZ-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.16
Rot. Bonds8

About 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (PubChem CID 82010497) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
PubChem CID82010497
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3S/c1-10(2-7-14(18)19)8-16-13(17)9-20-12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyICWKGAOGOTZNNZ-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-2-methylbutyl)-2-phenylsulfanylacetamide
CID 66107710
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydroxypropyl)acetamide
CID 66176868
3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-hydroxypropanamide
CID 106165984
4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 120537124
N-[2-methyl-3-(methylamino)propyl]-2-phenylsulfanylacetamide
CID 81479553
2-(4-bromophenyl)sulfanyl-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031085
2-(4-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26570912
N-[(2S)-2-hydroxypropyl]-2-phenylsulfanylacetamide
CID 83029625
N-(3-hydroxy-2-methylpropyl)-2-pyridin-4-ylsulfanylacetamide
CID 65032260
5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688853
2-(4-chlorophenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 875637
2-(4-bromophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760679

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (CID 82010497) is 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The InChIKey is ICWKGAOGOTZNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-10(2-7-14(18)19)8-16-13(17)9-20-12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 82010497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).