2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid

C12H14BrNO3S — CID 114212516

IUPAC2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid
SMILESO=C(Cc1cccc(Br)c1)NC(CCS)C(=O)O
InChIInChI=1S/C12H14BrNO3S/c13-9-3-1-2-8(6-9)7-11(15)14-10(4-5-18)12(16)17/h1-3,6,10,18H,4-5,7H2,(H,14,15)(H,16,17)
InChIKeyMZEAYPKZGVNPDI-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.88
Rot. Bonds6

About 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid

2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid (PubChem CID 114212516) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid
PubChem CID114212516
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid
SMILESO=C(Cc1cccc(Br)c1)NC(CCS)C(=O)O
InChIInChI=1S/C12H14BrNO3S/c13-9-3-1-2-8(6-9)7-11(15)14-10(4-5-18)12(16)17/h1-3,6,10,18H,4-5,7H2,(H,14,15)(H,16,17)
InChIKeyMZEAYPKZGVNPDI-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820705
2-(3-bromophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 100699011
4-bromo-2-[(2-phenylacetyl)amino]butanoic acid
CID 141320981
5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid
CID 82854620
2-[(2-benzylsulfanylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212579
5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid
CID 113440578
N-[(2R)-1-aminopropan-2-yl]-2-(3-bromophenyl)acetamide
CID 104873054
CID 68604008
CID 68604008
N-(1-aminobutan-2-yl)-2-(3-bromophenyl)acetamide
CID 65193942
2-[[2-(2,4-difluorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212527
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212535
N-(1-amino-3-methylbutan-2-yl)-2-(3-bromophenyl)acetamide
CID 65192905

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid (CID 114212516) is 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid is O=C(Cc1cccc(Br)c1)NC(CCS)C(=O)O.
What is the InChIKey of 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid?
The InChIKey is MZEAYPKZGVNPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-9-3-1-2-8(6-9)7-11(15)14-10(4-5-18)12(16)17/h1-3,6,10,18H,4-5,7H2,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid?
2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid has a molecular weight of 332.22 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 114212516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).