tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate

C23H30N4O4 — CID 58794955

IUPACtert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)NNC(=O)c1ccc(CN)cc1
InChIInChI=1S/C23H30N4O4/c1-23(2,3)31-22(30)25-19(14-11-16-7-5-4-6-8-16)21(29)27-26-20(28)18-12-9-17(15-24)10-13-18/h4-10,12-13,19H,11,14-15,24H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/t19-/m1/s1
InChIKeyBZZAJQILEFBTSG-LJQANCHMSA-N
MW426.52 g/mol
LogP2.43
Rot. Bonds7

About tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 58794955) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID58794955
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)NNC(=O)c1ccc(CN)cc1
InChIInChI=1S/C23H30N4O4/c1-23(2,3)31-22(30)25-19(14-11-16-7-5-4-6-8-16)21(29)27-26-20(28)18-12-9-17(15-24)10-13-18/h4-10,12-13,19H,11,14-15,24H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/t19-/m1/s1
InChIKeyBZZAJQILEFBTSG-LJQANCHMSA-N
XLogP2.43
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium
CID 143389468
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
[4-(nitrooxymethyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 59287481
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 118288437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 58794955) is tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)NNC(=O)c1ccc(CN)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is BZZAJQILEFBTSG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-23(2,3)31-22(30)25-19(14-11-16-7-5-4-6-8-16)21(29)27-26-20(28)18-12-9-17(15-24)10-13-18/h4-10,12-13,19H,11,14-15,24H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58794955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).