3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide

C13H17BrN2O3 — CID 104981787

IUPAC3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
SMILESCC[C@@H](CO)NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-2-11(8-17)16-12(18)7-15-13(19)9-4-3-5-10(14)6-9/h3-6,11,17H,2,7-8H2,1H3,(H,15,19)(H,16,18)/t11-/m0/s1
InChIKeyAOTVZBXQEAYKNB-NSHDSACASA-N
MW329.19 g/mol
LogP1.07
Rot. Bonds6

About 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide

3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 104981787) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID104981787
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
SMILESCC[C@@H](CO)NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-2-11(8-17)16-12(18)7-15-13(19)9-4-3-5-10(14)6-9/h3-6,11,17H,2,7-8H2,1H3,(H,15,19)(H,16,18)/t11-/m0/s1
InChIKeyAOTVZBXQEAYKNB-NSHDSACASA-N
XLogP1.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104981708
4-bromo-N-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104868922
3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide
CID 46521709
3-bromo-N-[2-(2-ethylbutylamino)-2-oxoethyl]benzamide
CID 115613542
N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-3-bromobenzamide
CID 119665856
3-bromo-N-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24544523
3-bromo-N-[2-[2-(3-methylbutanoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 41387812
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907
2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 62696891
3-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 786711
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 786712
3-bromo-N-[2-[1-(4-methoxyphenyl)propylamino]-2-oxoethyl]benzamide
CID 24547680

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide (CID 104981787) is 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide is CC[C@@H](CO)NC(=O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is AOTVZBXQEAYKNB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-2-11(8-17)16-12(18)7-15-13(19)9-4-3-5-10(14)6-9/h3-6,11,17H,2,7-8H2,1H3,(H,15,19)(H,16,18)/t11-/m0/s1.
What are the key properties of 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 329.19 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 104981787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).