benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

C19H28ClN3O4 — CID 162739300

IUPACbenzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCN(NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C19H28ClN3O4/c1-4-10-23(17(24)12-20)22-18(25)16(11-14(2)3)21-19(26)27-13-15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,21,26)(H,22,25)/t16-/m1/s1
InChIKeyZUUZJOZGSVOWKD-MRXNPFEDSA-N
MW397.90 g/mol
LogP2.84
Rot. Bonds9

About benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 162739300) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID162739300
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Namebenzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCN(NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C19H28ClN3O4/c1-4-10-23(17(24)12-20)22-18(25)16(11-14(2)3)21-19(26)27-13-15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,21,26)(H,22,25)/t16-/m1/s1
InChIKeyZUUZJOZGSVOWKD-MRXNPFEDSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162685248
benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162680100
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate
CID 162680090
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 162739300) is benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is CCCN(NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ZUUZJOZGSVOWKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-4-10-23(17(24)12-20)22-18(25)16(11-14(2)3)21-19(26)27-13-15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,21,26)(H,22,25)/t16-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 397.90 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162739300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).