acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate

C16H25N3O4 — CID 155819932

IUPACacetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate
SMILESCC(=O)O.[H]/N=C(\N)C(C)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21N3O2.C2H4O2/c1-13(2,3)19-12(18)17-14(4,11(15)16)10-8-6-5-7-9-10;1-2(3)4/h5-9H,1-4H3,(H3,15,16)(H,17,18);1H3,(H,3,4)
InChIKeyOSTHASRPCLPPOZ-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.45
Rot. Bonds3

About acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate

acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate (PubChem CID 155819932) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate
PubChem CID155819932
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nameacetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate
SMILESCC(=O)O.[H]/N=C(\N)C(C)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21N3O2.C2H4O2/c1-13(2,3)19-12(18)17-14(4,11(15)16)10-8-6-5-7-9-10;1-2(3)4/h5-9H,1-4H3,(H3,15,16)(H,17,18);1H3,(H,3,4)
InChIKeyOSTHASRPCLPPOZ-UHFFFAOYSA-N
XLogP2.45
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
tert-butyl N-[1-(ethylamino)-1-oxo-2-phenylpropan-2-yl]carbamate
CID 102563275
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
CID 21357710
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
(2R)-2-acetamido-2-phenylpropanoic acid
CID 91535796
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
tert-butyl N-[(1R)-1-dimethoxyphosphoryl-1-phenylethyl]carbamate
CID 122225403
(2S)-2-(carbamoylamino)-2-phenylpropanoic acid
CID 94456492
ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate
CID 102590683
2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174602962

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate?
The IUPAC name of acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate (CID 155819932) is acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate.
What is the SMILES notation for acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate?
The canonical SMILES for acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate is CC(=O)O.[H]/N=C(\N)C(C)(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate?
The InChIKey is OSTHASRPCLPPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C2H4O2/c1-13(2,3)19-12(18)17-14(4,11(15)16)10-8-6-5-7-9-10;1-2(3)4/h5-9H,1-4H3,(H3,15,16)(H,17,18);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate?
acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate has a molecular weight of 323.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 155819932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).