[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22BrN3O4 — CID 10501140

IUPAC[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O/N=C(\N)Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O4/c1-10(19-15(22)23-16(2,3)4)14(21)24-20-13(18)9-11-5-7-12(17)8-6-11/h5-8,10H,9H2,1-4H3,(H2,18,20)(H,19,22)/t10-/m0/s1
InChIKeyBRNWFUBBSOMWHX-JTQLQIEISA-N
MW400.27 g/mol
LogP2.72
Rot. Bonds5

About [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10501140) has the molecular formula C16H22BrN3O4 and a molecular weight of 400.27 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10501140
Molecular FormulaC16H22BrN3O4
Molecular Weight400.27 g/mol
Exact Mass399.08
IUPAC Name[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O/N=C(\N)Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O4/c1-10(19-15(22)23-16(2,3)4)14(21)24-20-13(18)9-11-5-7-12(17)8-6-11/h5-8,10H,9H2,1-4H3,(H2,18,20)(H,19,22)/t10-/m0/s1
InChIKeyBRNWFUBBSOMWHX-JTQLQIEISA-N
XLogP2.72
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.72
H-Bond Donors ≤ 52
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-amino-2-(4-iodophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10671079
[(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10762203
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
CID 14629036
[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134900413
[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10718269
[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659202
2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid
CID 135239010
tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate
CID 57366789
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
(3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009880
tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155170324
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10501140) is [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)O/N=C(\N)Cc1ccc(Br)cc1.
What is the InChIKey of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BRNWFUBBSOMWHX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22BrN3O4/c1-10(19-15(22)23-16(2,3)4)14(21)24-20-13(18)9-11-5-7-12(17)8-6-11/h5-8,10H,9H2,1-4H3,(H2,18,20)(H,19,22)/t10-/m0/s1.
What are the key properties of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 400.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10501140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).