2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid

C16H22BrN3O5 — CID 135239010

IUPAC2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Br)cc1)/C(N)=N/OCC(=O)O
InChIInChI=1S/C16H22BrN3O5/c1-16(2,3)25-15(23)19-12(14(18)20-24-9-13(21)22)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2,18,20)(H,19,23)(H,21,22)
InChIKeyXHLCKHCGEVJLFR-UHFFFAOYSA-N
MW416.27 g/mol
LogP2.26
Rot. Bonds7

About 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid

2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid (PubChem CID 135239010) has the molecular formula C16H22BrN3O5 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid
PubChem CID135239010
Molecular FormulaC16H22BrN3O5
Molecular Weight416.27 g/mol
Exact Mass415.07
IUPAC Name2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Br)cc1)/C(N)=N/OCC(=O)O
InChIInChI=1S/C16H22BrN3O5/c1-16(2,3)25-15(23)19-12(14(18)20-24-9-13(21)22)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2,18,20)(H,19,23)(H,21,22)
InChIKeyXHLCKHCGEVJLFR-UHFFFAOYSA-N
XLogP2.26
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
CID 66863791
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056743
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
[4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
CID 146470425
(3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009880
[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10501140
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid (CID 135239010) is 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid is CC(C)(C)OC(=O)NC(Cc1ccc(Br)cc1)/C(N)=N/OCC(=O)O.
What is the InChIKey of 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid?
The InChIKey is XHLCKHCGEVJLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O5/c1-16(2,3)25-15(23)19-12(14(18)20-24-9-13(21)22)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2,18,20)(H,19,23)(H,21,22).
What are the key properties of 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid?
2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid has a molecular weight of 416.27 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid is sourced from PubChem (CID 135239010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).