(2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide

C12H15BrN2O2S — CID 94178213

IUPAC(2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide
SMILESC[C@H](Sc1ccc(Br)cc1)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C12H15BrN2O2S/c1-7(11(14)16)15-12(17)8(2)18-10-5-3-9(13)4-6-10/h3-8H,1-2H3,(H2,14,16)(H,15,17)/t7-,8+/m1/s1
InChIKeyNFPIMTHSZVNOKP-SFYZADRCSA-N
MW331.24 g/mol
LogP1.92
Rot. Bonds5

About (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide

(2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide (PubChem CID 94178213) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide
PubChem CID94178213
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name(2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide
SMILESC[C@H](Sc1ccc(Br)cc1)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C12H15BrN2O2S/c1-7(11(14)16)15-12(17)8(2)18-10-5-3-9(13)4-6-10/h3-8H,1-2H3,(H2,14,16)(H,15,17)/t7-,8+/m1/s1
InChIKeyNFPIMTHSZVNOKP-SFYZADRCSA-N
XLogP1.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
4-[2-(4-bromophenyl)sulfanylpropanoylamino]benzamide
CID 16554795
4-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]benzamide
CID 7785394
methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
CID 47265301
(2S)-N-(4-bromophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553826
(2S)-2-(4-bromophenyl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 7785397
(2R)-N-(4-acetylphenyl)-2-(4-bromophenyl)sulfanylpropanamide
CID 2561528
2-(4-bromophenyl)sulfanyl-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 47265585
N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide
CID 18159777
2-(4-bromophenyl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24569774
(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119238130
(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525916

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide?
The IUPAC name of (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide (CID 94178213) is (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide is C[C@H](Sc1ccc(Br)cc1)C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide?
The InChIKey is NFPIMTHSZVNOKP-SFYZADRCSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-7(11(14)16)15-12(17)8(2)18-10-5-3-9(13)4-6-10/h3-8H,1-2H3,(H2,14,16)(H,15,17)/t7-,8+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide?
(2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide has a molecular weight of 331.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide is sourced from PubChem (CID 94178213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).