tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate

C15H22N4O3 — CID 22876444

IUPACtert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(N=C(N)N)cc1
InChIInChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)19-12(9-20)8-10-4-6-11(7-5-10)18-13(16)17/h4-7,9,12H,8H2,1-3H3,(H,19,21)(H4,16,17,18)/t12-/m0/s1
InChIKeyGPKWDFGPGGKAJM-LBPRGKRZSA-N
MW306.37 g/mol
LogP1.23
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate (PubChem CID 22876444) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
PubChem CID22876444
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Nametert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(N=C(N)N)cc1
InChIInChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)19-12(9-20)8-10-4-6-11(7-5-10)18-13(16)17/h4-7,9,12H,8H2,1-3H3,(H,19,21)(H4,16,17,18)/t12-/m0/s1
InChIKeyGPKWDFGPGGKAJM-LBPRGKRZSA-N
XLogP1.23
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate
CID 142107001
tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
CID 91581048
[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 130358233
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
3-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168603760
tert-butyl N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 70477800
tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate
CID 170231767
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl N-[(2S)-1-(5-amino-2-pyridinyl)-3-oxopropan-2-yl]carbamate
CID 88578728
tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate
CID 136658956
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
CID 84730394
[4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10833572

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate (CID 22876444) is tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(N=C(N)N)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate?
The InChIKey is GPKWDFGPGGKAJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)19-12(9-20)8-10-4-6-11(7-5-10)18-13(16)17/h4-7,9,12H,8H2,1-3H3,(H,19,21)(H4,16,17,18)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate has a molecular weight of 306.37 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22876444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).