[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate

C18H25BrN2O4 — CID 8880032

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC[C@@H](C)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C18H25BrN2O4/c1-5-12(4)20-15(22)10-25-18(24)16(11(2)3)21-17(23)13-6-8-14(19)9-7-13/h6-9,11-12,16H,5,10H2,1-4H3,(H,20,22)(H,21,23)/t12-,16+/m1/s1
InChIKeyFFAYBDHYJJJMNT-WBMJQRKESA-N
MW413.31 g/mol
LogP2.66
Rot. Bonds8

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 8880032) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID8880032
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC[C@@H](C)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C18H25BrN2O4/c1-5-12(4)20-15(22)10-25-18(24)16(11(2)3)21-17(23)13-6-8-14(19)9-7-13/h6-9,11-12,16H,5,10H2,1-4H3,(H,20,22)(H,21,23)/t12-,16+/m1/s1
InChIKeyFFAYBDHYJJJMNT-WBMJQRKESA-N
XLogP2.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880028
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880017
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
2-(4-bromophenoxy)-N-[(2S)-butan-2-yl]acetamide
CID 888398
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
4-[[(4-bromobenzoyl)amino]methyl]-N-butan-2-ylbenzamide
CID 4278402
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582731

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (CID 8880032) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is CC[C@@H](C)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is FFAYBDHYJJJMNT-WBMJQRKESA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-5-12(4)20-15(22)10-25-18(24)16(11(2)3)21-17(23)13-6-8-14(19)9-7-13/h6-9,11-12,16H,5,10H2,1-4H3,(H,20,22)(H,21,23)/t12-,16+/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 413.31 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8880032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).