[4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate

C15H20N2O5 — CID 142107027

IUPAC[4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(CC(NC=O)C(N)=O)cc1
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(20)21-11-6-4-10(5-7-11)8-12(13(16)19)17-9-18/h4-7,9,12H,8H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyIINMVSBKXWDALR-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.14
Rot. Bonds6

About [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate

[4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate (PubChem CID 142107027) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate
PubChem CID142107027
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name[4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(CC(NC=O)C(N)=O)cc1
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(20)21-11-6-4-10(5-7-11)8-12(13(16)19)17-9-18/h4-7,9,12H,8H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyIINMVSBKXWDALR-UHFFFAOYSA-N
XLogP1.14
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 143275907
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142840063
2-formamido-N-(hydroxymethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 20810352
tert-butyl (4-butylphenyl) carbonate
CID 22625486
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118260243
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate
CID 11577136

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate?
The IUPAC name of [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate (CID 142107027) is [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate.
What is the SMILES notation for [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate?
The canonical SMILES for [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1ccc(CC(NC=O)C(N)=O)cc1.
What is the InChIKey of [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate?
The InChIKey is IINMVSBKXWDALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-15(2,3)22-14(20)21-11-6-4-10(5-7-11)8-12(13(16)19)17-9-18/h4-7,9,12H,8H2,1-3H3,(H2,16,19)(H,17,18).
What are the key properties of [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate?
[4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate has a molecular weight of 308.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate is sourced from PubChem (CID 142107027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).