[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

C17H23BrN2O4 — CID 2599071

IUPAC[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCCCNC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C
InChIInChI=1S/C17H23BrN2O4/c1-4-9-19-14(21)10-24-17(23)15(11(2)3)20-16(22)12-7-5-6-8-13(12)18/h5-8,11,15H,4,9-10H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyBANMWFBBXCCGPL-HNNXBMFYSA-N
MW399.29 g/mol
LogP2.27
Rot. Bonds8

About [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 2599071) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID2599071
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCCCNC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C
InChIInChI=1S/C17H23BrN2O4/c1-4-9-19-14(21)10-24-17(23)15(11(2)3)20-16(22)12-7-5-6-8-13(12)18/h5-8,11,15H,4,9-10H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyBANMWFBBXCCGPL-HNNXBMFYSA-N
XLogP2.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566767
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447
2-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992853
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 40704678
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564652
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
2-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 18162727
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880028
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847975
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847899

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (CID 2599071) is [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is CCCNC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is BANMWFBBXCCGPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-4-9-19-14(21)10-24-17(23)15(11(2)3)20-16(22)12-7-5-6-8-13(12)18/h5-8,11,15H,4,9-10H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 399.29 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2599071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).