[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

C15H20BrNO3S — CID 7903180

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3S/c1-10(2)11(3)17-14(18)8-20-15(19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyBJGHGXVDEUNIAK-NSHDSACASA-N
MW374.30 g/mol
LogP3.25
Rot. Bonds7

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 7903180) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID7903180
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3S/c1-10(2)11(3)17-14(18)8-20-15(19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyBJGHGXVDEUNIAK-NSHDSACASA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (CID 7903180) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is CC(C)[C@H](C)NC(=O)COC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is BJGHGXVDEUNIAK-NSHDSACASA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-10(2)11(3)17-14(18)8-20-15(19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 374.30 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 7903180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).