[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate

C17H21BrN2O4 — CID 7743048

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)Oc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O4/c1-11(2)17(4,10-19)20-15(21)9-23-16(22)12(3)24-14-7-5-13(18)6-8-14/h5-8,11-12H,9H2,1-4H3,(H,20,21)/t12-,17-/m0/s1
InChIKeySZKBSAGVWJSSKD-SJCJKPOMSA-N
MW397.27 g/mol
LogP2.81
Rot. Bonds7

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (PubChem CID 7743048) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
PubChem CID7743048
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)Oc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O4/c1-11(2)17(4,10-19)20-15(21)9-23-16(22)12(3)24-14-7-5-13(18)6-8-14/h5-8,11-12H,9H2,1-4H3,(H,20,21)/t12-,17-/m0/s1
InChIKeySZKBSAGVWJSSKD-SJCJKPOMSA-N
XLogP2.81
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate with MolForge

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983637
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364203
2-(3-bromophenoxy)-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7818301
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140979
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742947
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754844
2-[4-(aminomethyl)phenoxy]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 106484798
4-[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethoxy]benzamide
CID 7931335
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7742987
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705422
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7754745

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (CID 7743048) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)Oc1ccc(Br)cc1.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The InChIKey is SZKBSAGVWJSSKD-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-11(2)17(4,10-19)20-15(21)9-23-16(22)12(3)24-14-7-5-13(18)6-8-14/h5-8,11-12H,9H2,1-4H3,(H,20,21)/t12-,17-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate has a molecular weight of 397.27 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 7743048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).