benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C17H22BrN3O4S — CID 56628438

IUPACbenzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1C=C(Br)NO1
InChIInChI=1S/C17H22BrN3O4S/c1-26-8-7-14(16(22)19-10-13-9-15(18)21-25-13)20-17(23)24-11-12-5-3-2-4-6-12/h2-6,9,13-14,21H,7-8,10-11H2,1H3,(H,19,22)(H,20,23)/t13?,14-/m0/s1
InChIKeyJHYSUYOCVIZLRC-KZUDCZAMSA-N
MW444.35 g/mol
LogP2.29
Rot. Bonds9

About benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 56628438) has the molecular formula C17H22BrN3O4S and a molecular weight of 444.35 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID56628438
Molecular FormulaC17H22BrN3O4S
Molecular Weight444.35 g/mol
Exact Mass443.05
IUPAC Namebenzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1C=C(Br)NO1
InChIInChI=1S/C17H22BrN3O4S/c1-26-8-7-14(16(22)19-10-13-9-15(18)21-25-13)20-17(23)24-11-12-5-3-2-4-6-12/h2-6,9,13-14,21H,7-8,10-11H2,1H3,(H,19,22)(H,20,23)/t13?,14-/m0/s1
InChIKeyJHYSUYOCVIZLRC-KZUDCZAMSA-N
XLogP2.29
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 56616155
benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 91589636
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56615134
benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56614796
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 7408643
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56618709
benzyl N-[(2S)-1-[(3-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56620982
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 56628438) is benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1C=C(Br)NO1.
What is the InChIKey of benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JHYSUYOCVIZLRC-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H22BrN3O4S/c1-26-8-7-14(16(22)19-10-13-9-15(18)21-25-13)20-17(23)24-11-12-5-3-2-4-6-12/h2-6,9,13-14,21H,7-8,10-11H2,1H3,(H,19,22)(H,20,23)/t13?,14-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 444.35 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56628438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).