benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate

C19H22BrN3O4S — CID 31728200

IUPACbenzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C19H22BrN3O4S/c1-3-12(2)16(21-19(26)27-11-13-7-5-4-6-8-13)18(25)23-22-17(24)14-9-10-15(20)28-14/h4-10,12,16H,3,11H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t12-,16-/m0/s1
InChIKeyNIWKEJAQQWUBMC-LRDDRELGSA-N
MW468.37 g/mol
LogP3.61
Rot. Bonds7

About benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 31728200) has the molecular formula C19H22BrN3O4S and a molecular weight of 468.37 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID31728200
Molecular FormulaC19H22BrN3O4S
Molecular Weight468.37 g/mol
Exact Mass467.05
IUPAC Namebenzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C19H22BrN3O4S/c1-3-12(2)16(21-19(26)27-11-13-7-5-4-6-8-13)18(25)23-22-17(24)14-9-10-15(20)28-14/h4-10,12,16H,3,11H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t12-,16-/m0/s1
InChIKeyNIWKEJAQQWUBMC-LRDDRELGSA-N
XLogP3.61
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 31728200) is benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NIWKEJAQQWUBMC-LRDDRELGSA-N. The full InChI is InChI=1S/C19H22BrN3O4S/c1-3-12(2)16(21-19(26)27-11-13-7-5-4-6-8-13)18(25)23-22-17(24)14-9-10-15(20)28-14/h4-10,12,16H,3,11H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t12-,16-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 468.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 31728200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).