2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid

C13H16BrNO3S — CID 60831716

IUPAC2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-9(2)15(7-13(17)18)12(16)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyNUCMWJZTHWEGHS-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.86
Rot. Bonds6

About 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid

2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid (PubChem CID 60831716) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid
PubChem CID60831716
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-9(2)15(7-13(17)18)12(16)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyNUCMWJZTHWEGHS-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
CID 120581080
2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60831884
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822270
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
CID 54925961
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butylpropanamide
CID 100572611
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731338
2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butan-2-ylpropanamide
CID 133173320
2-(4-bromophenyl)sulfanyl-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031085
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573794
5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 82010497

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid (CID 60831716) is 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid?
The InChIKey is NUCMWJZTHWEGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9(2)15(7-13(17)18)12(16)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid?
2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid has a molecular weight of 346.25 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60831716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).