[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

C17H20BrN3O4 — CID 9364203

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O4/c1-11(2)17(3,10-19)21-14(22)9-25-15(23)8-20-16(24)12-4-6-13(18)7-5-12/h4-7,11H,8-9H2,1-3H3,(H,20,24)(H,21,22)/t17-/m0/s1
InChIKeyYJLFGCPDERFIEI-KRWDZBQOSA-N
MW410.27 g/mol
LogP1.78
Rot. Bonds7

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 9364203) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID9364203
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O4/c1-11(2)17(3,10-19)21-14(22)9-25-15(23)8-20-16(24)12-4-6-13(18)7-5-12/h4-7,11H,8-9H2,1-3H3,(H,20,24)(H,21,22)/t17-/m0/s1
InChIKeyYJLFGCPDERFIEI-KRWDZBQOSA-N
XLogP1.78
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 24671340
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920532
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880424
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662599
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42902859
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7743048
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2650971
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705422
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2651054
cyanomethyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364242
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (CID 9364203) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is YJLFGCPDERFIEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-11(2)17(3,10-19)21-14(22)9-25-15(23)8-20-16(24)12-4-6-13(18)7-5-12/h4-7,11H,8-9H2,1-3H3,(H,20,24)(H,21,22)/t17-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 410.27 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 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] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 9364203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).