2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid

C13H16BrNO3S — CID 113427699

IUPAC2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(Cc1ccc(Br)cc1)NC(=O)CSCC(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-9(6-10-2-4-11(14)5-3-10)15-12(16)7-19-8-13(17)18/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyGENRNMZZCQWZEQ-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.31
Rot. Bonds7

About 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 113427699) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID113427699
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(Cc1ccc(Br)cc1)NC(=O)CSCC(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-9(6-10-2-4-11(14)5-3-10)15-12(16)7-19-8-13(17)18/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyGENRNMZZCQWZEQ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid
CID 62230124
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 51948784
2-amino-N-[2-[[(2R)-1-(4-bromophenyl)propan-2-yl]amino]-2-oxoethyl]acetamide
CID 93341408
(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
CID 93262777
(2R)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]propanamide;hydrochloride
CID 119295652
N-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 47288217
3-acetamido-N-[1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 55717227
N-(1-phenylpropan-2-yl)-2-phenylsulfanylacetamide
CID 142934157
2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570315
N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 55716886
(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide
CID 79024112
N-[1-(4-bromophenyl)propan-2-yl]-2-propan-2-ylsulfonylpropanamide
CID 51123377

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid (CID 113427699) is 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid is CC(Cc1ccc(Br)cc1)NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is GENRNMZZCQWZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9(6-10-2-4-11(14)5-3-10)15-12(16)7-19-8-13(17)18/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 346.25 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113427699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).