(E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid

C17H22BrNO4 — CID 11501867

IUPAC(E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
SMILESC/C=C/[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H22BrNO4/c1-5-6-13(11-7-9-12(18)10-8-11)14(15(20)21)19-16(22)23-17(2,3)4/h5-10,13-14H,1-4H3,(H,19,22)(H,20,21)/b6-5+/t13-,14-/m0/s1
InChIKeyIRYDRWBDZGDXAW-BEVHLOIGSA-N
MW384.27 g/mol
LogP4.09
Rot. Bonds5

About (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid

(E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid (PubChem CID 11501867) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
PubChem CID11501867
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name(E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
SMILESC/C=C/[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H22BrNO4/c1-5-6-13(11-7-9-12(18)10-8-11)14(15(20)21)19-16(22)23-17(2,3)4/h5-10,13-14H,1-4H3,(H,19,22)(H,20,21)/b6-5+/t13-,14-/m0/s1
InChIKeyIRYDRWBDZGDXAW-BEVHLOIGSA-N
XLogP4.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The IUPAC name of (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid (CID 11501867) is (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid.
What is the SMILES notation for (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The canonical SMILES for (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid is C/C=C/[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The InChIKey is IRYDRWBDZGDXAW-BEVHLOIGSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-5-6-13(11-7-9-12(18)10-8-11)14(15(20)21)19-16(22)23-17(2,3)4/h5-10,13-14H,1-4H3,(H,19,22)(H,20,21)/b6-5+/t13-,14-/m0/s1.
What are the key properties of (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
(E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid has a molecular weight of 384.27 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid is sourced from PubChem (CID 11501867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).