benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H22BrN3O4 — CID 27672142

IUPACbenzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C20H22BrN3O4/c1-13(2)17(22-20(27)28-12-14-8-4-3-5-9-14)19(26)24-23-18(25)15-10-6-7-11-16(15)21/h3-11,13,17H,12H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyMZKXZOHAGNVMGO-KRWDZBQOSA-N
MW448.32 g/mol
LogP3.16
Rot. Bonds6

About benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 27672142) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID27672142
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC Namebenzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C20H22BrN3O4/c1-13(2)17(22-20(27)28-12-14-8-4-3-5-9-14)19(26)24-23-18(25)15-10-6-7-11-16(15)21/h3-11,13,17H,12H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyMZKXZOHAGNVMGO-KRWDZBQOSA-N
XLogP3.16
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
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benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11844932
benzyl N-[(2S)-3-methyl-1-oxo-1-[2-(pyridine-3-carbonyl)hydrazinyl]butan-2-yl]carbamate
CID 35149040
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 26262502
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 17391425

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 27672142) is benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccccc1Br.
What is the InChIKey of benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MZKXZOHAGNVMGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-13(2)17(22-20(27)28-12-14-8-4-3-5-9-14)19(26)24-23-18(25)15-10-6-7-11-16(15)21/h3-11,13,17H,12H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 448.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 27672142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).